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BioLiP

PDB CCD ID: K58
Number of entries in BioLiP: 2
Chemical formula: C20 H19 N3 O3
InChI: InChI=1S/C20H19N3O3/c1-13(14-8-10-16(11-9-14)20(25)26)21-19(24)18-12-17(22-23(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,24)(H,25,26)/t13-/m1/s1
InChIKey: ONVWOXXFKHGWTI-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](c1ccc(cc1)C(=O)O)NC(=O)c2cc(nn2C)c3ccccc3
CACTVS 3.385C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)C(=O)O)NC(=O)c2cc(nn2C)c3ccccc3
Name:4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
ChEMBL: CHEMBL4435368
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).
  • 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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