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Summary Geometry Related PDB entries

FH5

Summary

Name:	(S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide
Formula:	C17 H20 Cl N7 O
Formal charge:	0
Formula weight:	373.84 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(3S)-1-[6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrrolidin-3-yl}acetamide
OpenEye OEToolkits	1.9.2	N-[(3S)-1-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrrolidin-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC4CCN(c1c2nc(nc2ncc1Cl)c3cn(nc3C)C)C4)C
InChI	InChI	1.03	InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m0/s1
InChIKey	InChI	1.03	XDTMWNUVKUHOQV-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[C@@H](C4)NC(C)=O)c3n2
SMILES	CACTVS	3.385	Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[CH](C4)NC(C)=O)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CC[C@@H](C4)NC(=O)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CCC(C4)NC(=O)C

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