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Summary Geometry Related PDB entries

A1A7L

Summary

Name:	(3R)-3-(2,4-difluorophenyl)-3-{[(4R)-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino}propanoic acid
Formula:	C16 H12 F2 N4 O3
Formal charge:	0
Formula weight:	346.288 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(c(F)c1)C(CC(=O)O)NC(=O)c1cccc2ncnn12
InChI	InChI	1.06	InChI=1S/C16H12F2N4O3/c17-9-4-5-10(11(18)6-9)12(7-15(23)24)21-16(25)13-2-1-3-14-19-8-20-22(13)14/h1-6,8,12H,7H2,(H,21,25)(H,23,24)/t12-/m1/s1
InChIKey	InChI	1.06	ZJZYKBDPQQENBV-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@@H](NC(=O)c1cccc2ncnn12)c3ccc(F)cc3F
SMILES	CACTVS	3.385	OC(=O)C[CH](NC(=O)c1cccc2ncnn12)c3ccc(F)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(n2c(c1)ncn2)C(=O)N[C@H](CC(=O)O)c3ccc(cc3F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(n2c(c1)ncn2)C(=O)NC(CC(=O)O)c3ccc(cc3F)F

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