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Summary Geometry Related PDB entries

A1AKQ

Summary

Name:	(3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]propanoic acid
Formula:	C17 H14 Br N3 O3
Formal charge:	0
Formula weight:	388.215 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]propanoic acid
OpenEye OEToolkits	2.0.7	(3~{S})-3-(4-bromophenyl)-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-ylcarbonylamino)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1cc2cc[NH]c2nc1
InChI	InChI	1.06	InChI=1S/C17H14BrN3O3/c18-13-3-1-10(2-4-13)14(8-15(22)23)21-17(24)12-7-11-5-6-19-16(11)20-9-12/h1-7,9,14H,8H2,(H,19,20)(H,21,24)(H,22,23)/t14-/m1/s1
InChIKey	InChI	1.06	QCHNMSZXYHCZMN-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@H](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3
SMILES	CACTVS	3.385	OC(=O)C[CH](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br

220760

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