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BioLiP

PDB CCD ID: NKU
Number of entries in BioLiP: 1
Chemical formula: C16 H15 Cl N4 O
InChI: InChI=1S/C16H15ClN4O/c1-20(10-12-5-4-6-13(17)9-12)16(22)11-21-15-8-3-2-7-14(15)18-19-21/h2-9H,10-11H2,1H3
InChIKey: HSYVELSOLBWEKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1)CN(C)C(=O)Cn1nnc2ccccc21
OpenEye OEToolkits 2.0.7CN(Cc1cccc(c1)Cl)C(=O)Cn2c3ccccc3nn2
CACTVS 3.385CN(Cc1cccc(Cl)c1)C(=O)Cn2nnc3ccccc23
Name:2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
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)(download the PDF file).
  • 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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