TCIPSGQPCPYNENCCSQSCTFKENENGNTVKRCD

/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 KJGVGQJVINPSEH-PYKLYCTBSA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)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](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=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](Cc5ccccc5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)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]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)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/C154H241N47O58S6/c1-8-68(4)118(196-141(246)98(65-264)193-146(251)116(164)69(5)205)152(257)201-47-19-27-102(201)144(249)188-91(58-202)122(227)169-56-110(216)170-82(33-38-104(158)210)150(255)199-45-17-26-101(199)145(250)194-99(66-265)151(256)200-46-18-25-100(200)143(248)183-83(49-73-28-30-74(208)31-29-73)131(236)182-88(53-108(162)214)133(238)176-81(36-41-114(222)223)128(233)181-89(54-109(163)215)134(239)190-96(63-262)140(245)192-95(62-261)139(244)187-92(59-203)136(241)177-78(32-37-103(157)209)129(234)186-93(60-204)137(242)191-97(64-263)142(247)198-119(70(6)206)148(253)184-84(48-72-20-10-9-11-21-72)130(235)173-75(22-12-14-42-155)123(228)174-79(34-39-112(218)219)127(232)180-87(52-107(161)213)132(237)175-80(35-40-113(220)221)126(231)179-85(50-105(159)211)121(226)168-57-111(217)171-86(51-106(160)212)135(240)197-120(71(7)207)149(254)195-117(67(2)3)147(252)178-76(23-13-15-43-156)124(229)172-77(24-16-44-167-154(165)166)125(230)189-94(61-260)138(243)185-90(153(258)259)55-115(224)225/h9-11,20-21,28-31,67-71,75-102,116-120,202-208,260-265H,8,12-19,22-27,32-66,155-156,164H2,1-7H3,(H2,157,209)(H2,158,210)(H2,159,211)(H2,160,212)(H2,161,213)(H2,162,214)(H2,163,215)(H,168,226)(H,169,227)(H,170,216)(H,171,217)(H,172,229)(H,173,235)(H,174,228)(H,175,237)(H,176,238)(H,177,241)(H,178,252)(H,179,231)(H,180,232)(H,181,233)(H,182,236)(H,183,248)(H,184,253)(H,185,243)(H,186,234)(H,187,244)(H,188,249)(H,189,230)(H,190,239)(H,191,242)(H,192,245)(H,193,251)(H,194,250)(H,195,254)(H,196,246)(H,197,240)(H,198,247)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,258,259)(H4,165,166,167)/t68-,69+,70+,71+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,116-,117-,118-,119-,120-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C154H241N47O58S6
Molecular Weight 3871.23

Cross References

Resources Reference
ChEMBL CHEMBL2251849
PubChem 76319131
CONTENTS