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BioLiP

PDB CCD ID: XIG
Number of entries in BioLiP: 2
Chemical formula: C34 H29 N O8
InChI: InChI=1S/C34H29NO8/c1-43-24-15-13-22(14-16-24)21-11-9-20(10-12-21)19-35(30-8-4-6-23-5-2-3-7-25(23)30)31(36)26-17-28(33(39)40)29(34(41)42)18-27(26)32(37)38/h2-3,5,7,9-18,30H,4,6,8,19H2,1H3,(H,37,38)(H,39,40)(H,41,42)/t30-/m0/s1
InChIKey: RDVWBTCVLAKXDT-PMERELPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc(cc1)c2ccc(cc2)CN(C3CCCc4c3cccc4)C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O
OpenEye OEToolkits 1.7.0COc1ccc(cc1)c2ccc(cc2)CN([C@H]3CCCc4c3cccc4)C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O
CACTVS 3.352COc1ccc(cc1)c2ccc(CN([CH]3CCCc4ccccc34)C(=O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2
CACTVS 3.352COc1ccc(cc1)c2ccc(CN([C@H]3CCCc4ccccc34)C(=O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2
Name:5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
ChEMBL: CHEMBL596434
ZINC: ZINC000049762051
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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