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BioLiP

PDB CCD ID: PV1
Number of entries in BioLiP: 1
Chemical formula: C15 H12 Br N O3
InChI: InChI=1S/C15H12BrNO3/c16-12-5-11(13(18)6-14(12)19)15(20)17-7-9-3-1-2-4-10(9)8-17/h1-6,18-19H,7-8H2
InChIKey: OTKZPCDLOLLPPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CN(C2)C(=O)c3cc(c(cc3O)O)Br
CACTVS 3.385Oc1cc(O)c(cc1Br)C(=O)N2Cc3ccccc3C2
ACDLabs 12.01Brc1cc(c(O)cc1O)C(=O)N3Cc2ccccc2C3
Name:(5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone
ChEMBL: CHEMBL4168598
ZINC: ZINC000034777595
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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