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BioLiP

PDB CCD ID: 31X
Number of entries in BioLiP: 1
Chemical formula: C27 H18 N4 O3
InChI: InChI=1S/C27H18N4O3/c32-27(33)23-15-21-22(31(23)16-24-29-26(34-30-24)18-8-2-1-3-9-18)13-14-28-25(21)20-12-6-10-17-7-4-5-11-19(17)20/h1-15H,16H2,(H,32,33)
InChIKey: BUVASZPZZZNEAY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2nc(no2)Cn3c4ccnc(c4cc3C(=O)O)c5cccc6c5cccc6
ACDLabs 12.01O=C(O)c1cc6c(n1Cc2nc(on2)c3ccccc3)ccnc6c5c4ccccc4ccc5
CACTVS 3.385OC(=O)c1cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6ccccc6
Name:4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
ChEMBL: CHEMBL3298162
ZINC: ZINC000098208379
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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