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BioLiP

PDB CCD ID: 3VR
Number of entries in BioLiP: 4
Chemical formula: C12 H15 N3
InChI: InChI=1S/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3
InChIKey: BQLXMVISWVMAID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNCc1ccc(cc1)Cn2cccn2
CACTVS 3.385CNCc1ccc(Cn2cccn2)cc1
ACDLabs 12.01n1cccn1Cc2ccc(cc2)CNC
Name:N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
ChEMBL: CHEMBL3581508
ZINC: ZINC000012370540
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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