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BioLiP Library

PDB CCD ID: A1AI9
Number of entries in BioLiP: 1
Chemical formula: C21 H21 F2 N3 O4
InChI: InChI=1S/C21H21F2N3O4/c22-19(23)14-3-1-2-13(10-14)17(11-18(27)28)26-20(29)12-4-6-15(7-5-12)24-21(30)25-16-8-9-16/h1-7,10,16-17,19H,8-9,11H2,(H,26,29)(H,27,28)(H2,24,25,30)/t17-/m1/s1
InChIKey: VCEKLDMXZWNVBN-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)F)[C@H](CC(=O)O)NC(=O)c2ccc(cc2)NC(=O)NC3CC3
CACTVS 3.385OC(=O)C[CH](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)c3cccc(c3)C(F)F
ACDLabs 12.01O=C(Nc1ccc(cc1)C(=O)NC(CC(=O)O)c1cccc(c1)C(F)F)NC1CC1
CACTVS 3.385OC(=O)C[C@H](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)c3cccc(c3)C(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)F)C(CC(=O)O)NC(=O)c2ccc(cc2)NC(=O)NC3CC3
Name:(3R)-3-[4-(cyclopropylcarbamamido)benzamido]-3-[3-(difluoromethyl)phenyl]propanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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