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BioLiP Library

PDB CCD ID: 4UF
Number of entries in BioLiP: 2
Chemical formula: C24 H22 N4 O5
InChI: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1[nH]c2ccc(cc2c1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.9.2CCOC(=O)c1cc2cc(ccc2[nH]1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(=O)O
ACDLabs 12.01c1c4cc(C(=O)OCC)nc4ccc1c3cc(C(=O)NCc2ccc(C(=O)O)cc2)nn3C
Name:4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
ChEMBL: CHEMBL1939876
ZINC: ZINC000082156775
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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