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Substance Name: Calciseptine
RN: 134710-25-1
UNII: 3L25U4OT2C
InChIKey: GTSCNQPMGNAJSH-YHFCJVPQSA-N

Note

  • Specific blocker of the L-type calcium channel; from black mamba venom.

Molecular Formula

  • C299-H476-N90-O87-S10

Molecular Weight

  • 7036.1892
 
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Names and Synonyms

Name of Substance

  • Calciseptine

Synonym

  • UNII-3L25U4OT2C

Systematic Name

  • Calcispetin

Registry Numbers

CAS Registry Number

  • 134710-25-1

FDA UNII

  • 3L25U4OT2C

System Generated Number

  • 0134710251

Structure Descriptors

InChI

1S/C299H468N90O87S10/c1-24-145(9)227(377-240(422)170(305)55-43-105-323-294(310)311)283(465)373-207-138-482-483-139-208-273(455)360-190(118-159-70-78-165(398)79-71-159)259(441)345-175(59-35-40-102-302)246(428)350-188(99-115-478-23)254(436)359-192(117-158-52-29-28-30-53-158)264(446)378-228(146(10)25-2)280(462)352-180(66-48-110-328-299(320)321)257(439)382-233(154(18)394)286(468)355-181(86-92-214(306)402)249(431)343-178(64-46-108-326-297(316)317)247(429)347-184(89-95-222(411)412)251(433)358-193(120-161-74-82-167(400)83-75-161)265(447)380-230(148(12)27-4)282(464)369-202(133-391)268(450)349-183(88-94-221(409)410)250(432)341-173(62-44-106-324-295(312)313)242(424)331-130-219(407)338-203(134-479-484-140-209(275(457)376-226(144(7)8)279(461)354-185(90-96-223(413)414)252(434)362-197(125-217(309)405)267(449)385-236(157(21)397)289(471)374-208)375-288(470)235(156(20)396)383-256(438)176(60-36-41-103-303)353-285(467)232(153(17)393)381-239(421)151(15)335-245(427)177(63-45-107-325-296(314)315)351-276(458)211-67-49-111-387(211)290(472)199(116-143(5)6)366-269(451)201(132-390)368-238(420)149(13)334-244(426)174(58-34-39-101-301)344-261(443)195(123-164-128-322-142-333-164)365-281(463)229(147(11)26-3)379-266(448)194(361-272(207)454)121-162-76-84-168(401)85-77-162)243(425)332-131-220(408)339-210-141-486-485-137-206(274(456)372-204-135-480-481-136-205(271(453)363-196(124-216(308)404)262(444)357-189(293(475)476)61-37-42-104-304)370-248(430)179(65-47-109-327-298(318)319)346-263(445)198(126-225(417)418)337-218(406)129-330-241(423)172(342-270(204)452)57-33-38-100-300)371-253(435)186(91-97-224(415)416)356-287(469)234(155(19)395)384-258(440)182(87-93-215(307)403)348-260(442)191(119-160-72-80-166(399)81-73-160)364-277(459)212-68-50-112-388(212)291(473)200(122-163-127-329-171-56-32-31-54-169(163)171)367-255(437)187(98-114-477-22)340-237(419)150(14)336-284(466)231(152(16)392)386-278(460)213-69-51-113-389(213)292(210)474/h28-32,52-54,56,70-85,127-128,142-157,170,172-213,226-236,329,390-401H,24-27,33-51,55,57-69,86-126,129-141,300-305H2,1-23H3,(H2,306,402)(H2,307,403)(H2,308,404)(H2,309,405)(H,322,333)(H,330,423)(H,331,424)(H,332,425)(H,334,426)(H,335,427)(H,336,466)(H,337,406)(H,338,407)(H,339,408)(H,340,419)(H,341,432)(H,342,452)(H,343,431)(H,344,443)(H,345,441)(H,346,445)(H,347,429)(H,348,442)(H,349,450)(H,350,428)(H,351,458)(H,352,462)(H,353,467)(H,354,461)(H,355,468)(H,356,469)(H,357,444)(H,358,433)(H,359,436)(H,360,455)(H,361,454)(H,362,434)(H,363,453)(H,364,459)(H,365,463)(H,366,451)(H,367,437)(H,368,420)(H,369,464)(H,370,430)(H,371,435)(H,372,456)(H,373,465)(H,374,471)(H,375,470)(H,376,457)(H,377,422)(H,378,446)(H,379,448)(H,380,447)(H,381,421)(H,382,439)(H,383,438)(H,384,440)(H,385,449)(H,386,460)(H,409,410)(H,411,412)(H,413,414)(H,415,416)(H,417,418)(H,475,476)(H4,310,311,323)(H4,312,313,324)(H4,314,315,325)(H4,316,317,326)(H4,318,319,327)(H4,320,321,328)/t145-,146-,147-,148-,149-,150-,151-,152+,153+,154+,155+,156+,157+,170-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,226-,227-,228-,229-,230-,231-,232-,233-,234-,235-,236-/m0/s1

InChIKey

GTSCNQPMGNAJSH-YHFCJVPQSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc5ccc(O)cc5)NC2=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@H]6CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@@H]8CCCN8C(=O)[C@H](Cc9c[nH]c%10ccccc9%10)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]%11CCCN%11C6=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H]%12CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC%12=O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]%13CCCN%13C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc%14cnc[nH]%14)NC(=O)[C@@H](NC(=O)[C@H](Cc%15ccc(O)cc%15)NC1=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O