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BioLiP

PDB CCD ID: A1AJ5
Number of entries in BioLiP: 2
Chemical formula: C10 H12 N4
InChI: InChI=1S/C10H12N4/c1-8(11)10-7-14(13-12-10)9-5-3-2-4-6-9/h2-8H,11H2,1H3/t8-/m0/s1
InChIKey: WHLMWNCAOOBOTJ-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](N)c1cn(nn1)c2ccccc2
CACTVS 3.385C[CH](N)c1cn(nn1)c2ccccc2
ACDLabs 12.01CC(N)c1cn(nn1)c1ccccc1
OpenEye OEToolkits 2.0.7CC(c1cn(nn1)c2ccccc2)N
OpenEye OEToolkits 2.0.7C[C@@H](c1cn(nn1)c2ccccc2)N
Name:(1S)-1-(1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-amine
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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