Structural Complex
Chemical ID: A1C4U
IUPAC Name: 2-{[N-(2,6-difluorophenyl)glycyl]amino}benzoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNc1ccccc1)Nc1ccccc1
InChI: InChI=1S/C14H14N2O/c17-14(16-13-9-5-2-6-10-13)11-15-12-7-3-1-4-8-12/h1-10,15H,11H2,(H,16,17)
InChI Key: GHNHEWYCTRNGGW-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C15 H12 F2 N2 O3
Molecular weight: 306.264
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 3
Rotatable Bonds: 5
Heavy Atoms: 22
Systematic name
Program Version Descriptor
ACDLabs 14.52 2-{[N-(2,6-difluorophenyl)glycyl]amino}benzoic acid
OpenEye OEToolkits 3.1.0.0 2-[2-[[2,6-bis(fluoranyl)phenyl]amino]ethanoylamino]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)c1ccccc1NC(=O)CNc1c(F)cccc1F
InChI InChI 1.06 InChI=1S/C15H12F2N2O3/c16-10-5-3-6-11(17)14(10)18-8-13(20)19-12-7-2-1-4-9(12)15(21)22/h1-7,18H,8H2,(H,19,20)(H,21,22)
InChIKey InChI 1.06 ZXBMVSGKRPWUJG-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccccc1NC(=O)CNc2c(F)cccc2F
SMILES CACTVS 3.385 OC(=O)c1ccccc1NC(=O)CNc2c(F)cccc2F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(c(c1)C(=O)O)NC(=O)CNc2c(cccc2F)F
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(c(c1)C(=O)O)NC(=O)CNc2c(cccc2F)F
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