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BioLiP

PDB CCD ID: 4E3
Number of entries in BioLiP: 1
Chemical formula: C16 H8 Br I N2 O2
InChI: InChI=1S/C16H8BrIN2O2/c17-10-3-1-2-8-12-14(20-13(8)10)9-6-7(18)4-5-11(9)19-15(12)16(21)22/h1-6,20H,(H,21,22)
InChIKey: WYQPGNJIFZHADC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Br)cccc4c13
ACDLabs 12.01O=C(O)c1c3c(c2c(n1)ccc(c2)I)nc4c3cccc4Br
OpenEye OEToolkits 1.9.2c1cc2c3c(c4cc(ccc4nc3C(=O)O)I)[nH]c2c(c1)Br
Name:10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid
ChEMBL: CHEMBL3589672
ZINC: ZINC000230506632
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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