SAVCIPSGQPCPYSKYCCSGSCTYKTNENGNSVQRCD

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key HFTCWBBDNZZONW-LSJKNHNGSA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C160H249N47O58S6/c1-10-73(6)123(202-147(252)106(69-270)198-153(258)121(71(2)3)200-126(231)74(7)175-127(232)83(163)59-208)158(263)207-48-18-24-110(207)150(255)193-98(61-210)130(235)173-56-116(224)176-89(38-41-112(165)220)156(261)205-46-16-23-109(205)151(256)199-107(70-271)157(262)206-47-17-22-108(206)149(254)186-91(50-78-27-33-81(217)34-28-78)137(242)191-100(63-212)142(247)181-84(19-11-13-43-161)131(236)184-90(49-77-25-31-80(216)32-26-77)138(243)195-104(67-268)146(251)197-103(66-267)145(250)190-97(60-209)129(234)174-58-118(226)178-99(62-211)141(246)196-105(68-269)148(253)204-125(76(9)215)154(259)187-92(51-79-29-35-82(218)36-30-79)136(241)180-85(20-12-14-44-162)135(240)203-124(75(8)214)155(260)188-95(54-115(168)223)140(245)182-88(39-42-119(227)228)134(239)185-93(52-113(166)221)128(233)172-57-117(225)177-94(53-114(167)222)139(244)192-101(64-213)143(248)201-122(72(4)5)152(257)183-87(37-40-111(164)219)133(238)179-86(21-15-45-171-160(169)170)132(237)194-102(65-266)144(249)189-96(159(264)265)55-120(229)230/h25-36,71-76,83-110,121-125,208-218,266-271H,10-24,37-70,161-163H2,1-9H3,(H2,164,219)(H2,165,220)(H2,166,221)(H2,167,222)(H2,168,223)(H,172,233)(H,173,235)(H,174,234)(H,175,232)(H,176,224)(H,177,225)(H,178,226)(H,179,238)(H,180,241)(H,181,247)(H,182,245)(H,183,257)(H,184,236)(H,185,239)(H,186,254)(H,187,259)(H,188,260)(H,189,249)(H,190,250)(H,191,242)(H,192,244)(H,193,255)(H,194,237)(H,195,243)(H,196,246)(H,197,251)(H,198,258)(H,199,256)(H,200,231)(H,201,248)(H,202,252)(H,203,240)(H,204,253)(H,227,228)(H,229,230)(H,264,265)(H4,169,170,171)/t73-,74-,75+,76+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,121-,122-,123-,124-,125-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C160H249N47O58S6
Molecular Weight 3951.36

Cross References

Resources Reference
ChEMBL CHEMBL2251851
PubChem 76333600
CONTENTS