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Summary Geometry Related PDB entries

VMY

Summary

Name:	(1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL
Formula:	C18 H16 F2 N6 O S2
Formal charge:	0
Formula weight:	434.486 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-(5-{[1-(2,6-difluorobenzyl)-1H-pyrazol-3-yl]amino}-1,3,4-thiadiazol-2-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethanol
OpenEye OEToolkits	1.9.2	(1S)-1-[5-[[1-[[2,6-bis(fluoranyl)phenyl]methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(F)c1Cn4nc(Nc2nnc(s2)C(O)(c3nc(cs3)C)C)cc4
InChI	InChI	1.03	InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1
InChIKey	InChI	1.03	UXRSVTXAGGLLHU-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1csc(n1)[C@](C)(O)c2sc(Nc3ccn(Cc4c(F)cccc4F)n3)nn2
SMILES	CACTVS	3.385	Cc1csc(n1)[C](C)(O)c2sc(Nc3ccn(Cc4c(F)cccc4F)n3)nn2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1csc(n1)[C@@](C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1csc(n1)C(C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O

224572

PDB entries from 2024-09-04

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