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CHEBI:234347 - S961

Default Structure
ChEBI IDCHEBI:234347
ChEBI NameS961
Stars
DefinitionS961 is a biosynthetic insulin receptor antagonist that inhibits cellular proliferation and colony formation in breast tumour cells.
Submitteraxiao
DownloadsMolfile
FormulaC211H295N55O71S2
Net Charge0
Average Mass4802.129
Monoisotopic Mass4799.06053
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIInChI=1S/C211H295N55O71S2/c1-12-105(10)174(207(334)247-125(50-59-155(214)276)187(314)263-151-99-338-339-100-152(208(335)266-69-27-40-153(266)205(332)262-150(98-272)203(330)259-144(209(336)337)76-110-43-47-115(274)48-44-110)237-164(285)92-230-176(303)122(38-25-67-220-210(216)217)233-163(284)91-231-178(305)139(77-111-83-222-119-35-22-19-32-116(111)119)258-206(333)173(104(8)9)264-188(315)132(246-204(151)331)57-66-170(296)297)265-189(316)126(51-60-156(215)277)238-175(302)106(11)232-190(317)140(78-112-84-223-120-36-23-20-33-117(112)120)254-185(312)130(55-64-168(292)293)242-182(309)127(52-61-165(286)287)241-183(310)129(54-63-167(290)291)243-191(318)134(71-102(4)5)250-201(328)149(97-271)261-200(327)147(95-269)236-162(283)90-227-160(281)88-229-179(306)145(93-267)235-161(282)89-226-158(279)86-225-159(280)87-228-177(304)133(70-101(2)3)248-184(311)124(49-58-154(213)275)240-180(307)123(39-26-68-221-211(218)219)239-181(308)128(53-62-166(288)289)244-193(320)136(73-107-28-15-13-16-29-107)252-196(323)141(79-113-85-224-121-37-24-21-34-118(113)121)255-198(325)143(81-172(300)301)257-195(322)138(75-109-41-45-114(273)46-42-109)251-194(321)137(74-108-30-17-14-18-31-108)253-202(329)148(96-270)260-186(313)131(56-65-169(294)295)245-197(324)142(80-171(298)299)256-192(319)135(72-103(6)7)249-199(326)146(94-268)234-157(278)82-212/h13-24,28-37,41-48,83-85,101-106,122-153,173-174,222-224,267-274H,12,25-27,38-40,49-82,86-100,212H2,1-11H3,(H2,213,275)(H2,214,276)(H2,215,277)(H,225,280)(H,226,279)(H,227,281)(H,228,304)(H,229,306)(H,230,303)(H,231,305)(H,232,317)(H,233,284)(H,234,278)(H,235,282)(H,236,283)(H,237,285)(H,238,302)(H,239,308)(H,240,307)(H,241,310)(H,242,309)(H,243,318)(H,244,320)(H,245,324)(H,246,331)(H,247,334)(H,248,311)(H,249,326)(H,250,328)(H,251,321)(H,252,323)(H,253,329)(H,254,312)(H,255,325)(H,256,319)(H,257,322)(H,258,333)(H,259,330)(H,260,313)(H,261,327)(H,262,332)(H,263,314)(H,264,315)(H,265,316)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,336,337)(H4,216,217,220)(H4,218,219,221)/t105-,106-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,173-,174-/m0/s1
InChIKeyIDFBWNQZXDXGGL-NROXGFMBSA-N
ChEBI Ontology
Outgoing Relation(s)
S961 (CHEBI:234347) is a organic molecular entity (CHEBI:50860)
Registry NumbersSources
CAS:1083433-49-1SUBMITTER