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BioLiP

PDB CCD ID: BRY
Number of entries in BioLiP: 1
Chemical formula: C16 H9 Br N2 O2
InChI: InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-
InChIKey: IEQQJQHHJMQETK-YPKPFQOOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C/4c1ccccc1NC\4=C3/c2cc(Br)ccc2NC3=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)Br)N2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)/C(=C/3\c4cc(ccc4NC3=O)Br)/N2
CACTVS 3.341Brc1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1
CACTVS 3.341Brc1ccc2NC(=O)/C(=C/3Nc4ccccc4C/3=O)c2c1
Name:(2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE
ChEMBL: CHEMBL1231469
DrugBank: DB07493
ZINC: ZINC000100035566
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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