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BioLiP

PDB CCD ID: DXV
Number of entries in BioLiP: 5
Chemical formula: C25 H22 N2 O2
InChI: InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)
InChIKey: WVSBGSNVCDAMCF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(cc1C2CCCC2)c3c[nH]c4ncc(cc34)c5ccccc5
ACDLabs 12.01C5CC(c4c(C(O)=O)ccc(c3c2cc(c1ccccc1)cnc2nc3)c4)CC5
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(c(c4)C5CCCC5)C(=O)O
Name:2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
ChEMBL: CHEMBL558642
ZINC: ZINC000043015507
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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