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BioLiP Library

PDB CCD ID: EHA
Number of entries in BioLiP: 1
Chemical formula: C33 H31 N O5
InChI: InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)
InChIKey: ZXWVCCFKIRBLDP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCc1c2ccc(cc2ccc1OCCCOc3ccc4c(c3)ccn4CC(=O)O)C(=O)c5ccccc5
ACDLabs 10.04O=C(c1ccccc1)c5cc4ccc(OCCCOc2cc3c(cc2)n(cc3)CC(=O)O)c(c4cc5)CCC
CACTVS 3.341CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4cc(ccc14)C(=O)c5ccccc5
Name:(5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-INDOL-1-YL)ACETIC ACID;
2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
ChEMBL: CHEMBL201880
DrugBank: DB04689
ZINC: ZINC000012504466
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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