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Summary Geometry Related PDB entries

A1BCG

Summary

Name:	2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
Formula:	C16 H15 N3 O3
Formal charge:	0
Formula weight:	297.309 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
OpenEye OEToolkits	3.1.0.0	2-(2-oxidanylidenepyridin-1-yl)ethyl 3-methyl-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1c[NH]c2ncc(cc12)C(=O)OCCN1C=CC=CC1=O
InChI	InChI	1.06	InChI=1S/C16H15N3O3/c1-11-9-17-15-13(11)8-12(10-18-15)16(21)22-7-6-19-5-3-2-4-14(19)20/h2-5,8-10H,6-7H2,1H3,(H,17,18)
InChIKey	InChI	1.06	ZRILZYBLLVDYLN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c[nH]c2ncc(cc12)C(=O)OCCN3C=CC=CC3=O
SMILES	CACTVS	3.385	Cc1c[nH]c2ncc(cc12)C(=O)OCCN3C=CC=CC3=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c[nH]c2c1cc(cn2)C(=O)OCCN3C=CC=CC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c[nH]c2c1cc(cn2)C(=O)OCCN3C=CC=CC3=O

250359

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