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BioLiP

PDB CCD ID: 4FI
Number of entries in BioLiP: 1
Chemical formula: C24 H21 N3 O3
InChI: InChI=1S/C24H21N3O3/c1-27-22(15-20(26-27)18-8-3-2-4-9-18)23(28)25-21(24(29)30)14-16-11-12-17-7-5-6-10-19(17)13-16/h2-13,15,21H,14H2,1H3,(H,25,28)(H,29,30)/t21-/m1/s1
InChIKey: VKQVQSJCBBIJFN-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4cc3ccccc3cc4
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)O
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2ccccc2)C(=O)NC(Cc3ccc4ccccc4c3)C(=O)O
CACTVS 3.352Cn1nc(cc1C(=O)N[CH](Cc2ccc3ccccc3c2)C(O)=O)c4ccccc4
CACTVS 3.352Cn1nc(cc1C(=O)N[C@H](Cc2ccc3ccccc3c2)C(O)=O)c4ccccc4
Name:(2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid
ChEMBL: CHEMBL594587
ZINC: ZINC000045354165
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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