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Summary Geometry Related PDB entries

J2V

Summary

Name:	N-{4-[3-(6-methoxypyridin-3-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-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
OpenEye OEToolkits	2.0.6	~{N}-[4-[3-(6-methoxypyridin-3-yl)-1~{H}-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc(n4)OC
InChI	InChI	1.03	InChI=1S/C20H17N5O2/c1-12(26)24-16-10-13(7-9-21-16)19-18(14-5-6-17(27-2)23-11-14)20-15(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)
InChIKey	InChI	1.03	XODSKPZUYKGNMW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cn1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
SMILES	CACTVS	3.385	COc1ccc(cn1)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(nc4)OC
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(nc4)OC

221371

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