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Summary Geometry Related PDB entries

0YO

Summary

Name:	2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
Formula:	C21 H17 N5 O2
Formal charge:	0
Formula weight:	371.392 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
OpenEye OEToolkits	1.7.6	2-(5-methoxy-2-quinolin-3-yl-pyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1cc(nc1CCN2)c3nc(ncc3OC)c4cc5ccccc5nc4
InChI	InChI	1.03	InChI=1S/C21H17N5O2/c1-28-18-11-24-20(13-8-12-4-2-3-5-15(12)23-10-13)26-19(18)17-9-14-16(25-17)6-7-22-21(14)27/h2-5,8-11,25H,6-7H2,1H3,(H,22,27)
InChIKey	InChI	1.03	CIUATZJWGJGLPW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4
SMILES	CACTVS	3.370	COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4
SMILES	OpenEye OEToolkits	1.7.6	COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4

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