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BioLiP

PDB CCD ID: MMG
Number of entries in BioLiP: 1
Chemical formula: C20 H14 N2 O2
InChI: InChI=1S/C20H14N2O2/c23-20(24)15-8-6-14(7-9-15)18-12-22-19-17(18)10-16(11-21-19)13-4-2-1-3-5-13/h1-12H,(H,21,22)(H,23,24)
InChIKey: KSFDVNIKNYXUIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(cc4)C(=O)O
ACDLabs 10.04O=C(O)c4ccc(c2c1cc(cnc1nc2)c3ccccc3)cc4
Name:4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
ChEMBL: CHEMBL550795
DrugBank: DB08191
ZINC: ZINC000034658192
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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