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BioLiP

PDB CCD ID: BBM
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Br F3 I N2 O4
InChI: InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m0/s1
InChIKey: XXSSGBYXSKOLAM-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOC[C@H](CO)O
CACTVS 3.341OC[C@H](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F
ACDLabs 10.04Fc1c(c(cc(Br)c1F)C(=O)NOCC(O)CO)Nc2ccc(I)cc2F
CACTVS 3.341OC[CH](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOCC(CO)O
Name:5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE
DrugBank: DB03115
ZINC: ZINC000014880614
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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