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BioLiP

PDB CCD ID: LY1
Number of entries in BioLiP: 2
Chemical formula: C10 H11 Cl2 N
InChI: InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2
InChIKey: IADAQXMUWITWNG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1c2c(ccc1Cl)CCCNC2
CACTVS 3.341Clc1ccc2CCCNCc2c1Cl
OpenEye OEToolkits 1.5.0c1cc(c(c2c1CCCNC2)Cl)Cl
Name:8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE
ChEMBL: CHEMBL38681
DrugBank: DB04273
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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