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BioLiP

PDB CCD ID: 71C
Number of entries in BioLiP: 1
Chemical formula: C33 H27 N O8
InChI: InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
InChIKey: VQGBOYBIENNKMI-LJAQVGFWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(c(cc(C(O)=O)c(c1)C(=O)O)C(O)=O)C(=O)N(Cc2cccc(c2)Oc3ccccc3)C4CCCc5ccccc45
CACTVS 3.385OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc2cccc(Oc3ccccc3)c2)[CH]4CCCc5ccccc45
OpenEye OEToolkits 2.0.5c1ccc(cc1)Oc2cccc(c2)CN(C3CCCc4c3cccc4)C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O
CACTVS 3.385OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]4CCCc5ccccc45
Name:5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid;
antagonist A-317491
ChEMBL: CHEMBL596234
ZINC: ZINC000003990058
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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