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Summary Geometry Related PDB entries

FH3

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)methyl)acetamide
Formula:	C18 H22 Cl N7 O
Formal charge:	0
Formula weight:	387.867 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}methyl)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]methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC4CCN(c1c2nc(nc2ncc1Cl)c3cn(nc3C)C)C4)C
InChI	InChI	1.03	InChI=1S/C18H22ClN7O/c1-10-13(9-25(3)24-10)17-22-15-16(14(19)7-21-18(15)23-17)26-5-4-12(8-26)6-20-11(2)27/h7,9,12H,4-6,8H2,1-3H3,(H,20,27)(H,21,22,23)/t12-/m0/s1
InChIKey	InChI	1.03	KLKOJHYRAITDCX-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[C@@H](CNC(C)=O)C4)c3n2
SMILES	CACTVS	3.385	Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[CH](CNC(C)=O)C4)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CC[C@H](C4)CNC(=O)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CCC(C4)CNC(=O)C

218853

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