Structural Complex
Chemical ID: A1PR1
IUPAC Name: (3S)-3-(4-chloro-3-fluorophenyl)-3-{[(4R)-imidazo[1,2-a]pyridine-5-carbonyl]amino}propanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccccc1)c1cccc2nccn12
InChI: InChI=1S/C15H13N3O/c19-15(17-11-12-5-2-1-3-6-12)13-7-4-8-14-16-9-10-18(13)14/h1-10H,11H2,(H,17,19)
InChI Key: VEEQEHAHJHOYEI-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C17 H13 Cl F N3 O3
Molecular weight: 361.755
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 25
Systematic name
Program Version Descriptor
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
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