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Summary Geometry Related PDB entries

A1PR1

Summary

Name:	(3S)-3-(4-chloro-3-fluorophenyl)-3-{[(4R)-imidazo[1,2-a]pyridine-5-carbonyl]amino}propanoic acid
Formula:	C17 H13 Cl F N3 O3
Formal charge:	0
Formula weight:	361.755 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3S)-3-(4-chloro-3-fluorophenyl)-3-{[(4R)-imidazo[1,2-a]pyridine-5-carbonyl]amino}propanoic acid
OpenEye OEToolkits	3.1.0.0	(3~{S})-3-(4-chloranyl-3-fluoranyl-phenyl)-3-(imidazo[1,2-a]pyridin-5-ylcarbonylamino)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(cc1F)C(CC(=O)O)NC(=O)c1cccc2nccn12
InChI	InChI	1.06	InChI=1S/C17H13ClFN3O3/c18-11-5-4-10(8-12(11)19)13(9-16(23)24)21-17(25)14-2-1-3-15-20-6-7-22(14)15/h1-8,13H,9H2,(H,21,25)(H,23,24)/t13-/m0/s1
InChIKey	InChI	1.06	PKHUPSMWRJHPGW-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@H](NC(=O)c1cccc2nccn12)c3ccc(Cl)c(F)c3
SMILES	CACTVS	3.385	OC(=O)C[CH](NC(=O)c1cccc2nccn12)c3ccc(Cl)c(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(n2ccnc2c1)C(=O)N[C@@H](CC(=O)O)c3ccc(c(c3)F)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(n2ccnc2c1)C(=O)NC(CC(=O)O)c3ccc(c(c3)F)Cl

262513

PDB entries from 2026-11-04

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