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Summary Geometry Related PDB entries

J2Y

Summary

Name:	N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
Formula:	C20 H17 N5 O2
Formal charge:	0
Formula weight:	359.381 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
OpenEye OEToolkits	2.0.6	~{N}-[4-[3-(5-methoxypyridin-2-yl)-1~{H}-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4nc(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc4OC
InChI	InChI	1.03	InChI=1S/C20H17N5O2/c1-12(26)24-17-10-13(7-9-21-17)19-18(15-6-5-14(27-2)11-23-15)20-16(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)
InChIKey	InChI	1.03	VRPRBQAJAQCSCW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
SMILES	CACTVS	3.385	COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(cn4)OC
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(cn4)OC

218500

PDB entries from 2024-04-17

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