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BioLiP

PDB CCD ID: C2A
Number of entries in BioLiP: 1
Chemical formula: C7 H8 Cl N
InChI: InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
InChIKey: BJFPYGGTDAYECS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCc1cccc(Cl)c1
ACDLabs 10.04Clc1cc(ccc1)CN
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)CN
Name:1-(3-CHLOROPHENYL)METHANAMINE;
INHIBITOR OF THROMBIN
ChEMBL: CHEMBL12957
ZINC: ZINC000000164422
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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