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BioLiP

PDB CCD ID: A8Q
Number of entries in BioLiP: 6
Chemical formula: C16 H19 Cl N
InChI: InChI=1S/C16H18ClN/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-18)9-16(15)17/h3-9,11H,10,18H2,1-2H3/p+1
InChIKey: XAFZSQVXSGXDQY-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1ccccc1c2ccc(cc2Cl)C[NH3+]
CACTVS 3.385CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl
Name:[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
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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