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BioLiP

PDB CCD ID: RE7
Number of entries in BioLiP: 2
Chemical formula: C13 H16 F N3
InChI: InChI=1S/C13H16FN3/c1-11(12-3-5-13(14)6-4-12)15-8-10-17-9-2-7-16-17/h2-7,9,11,15H,8,10H2,1H3/t11-/m1/s1
InChIKey: GDFKNYCJQSHPRK-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)F)NCCn2cccn2
CACTVS 3.385C[C@@H](NCCn1cccn1)c2ccc(F)cc2
OpenEye OEToolkits 2.0.6C[C@H](c1ccc(cc1)F)NCCn2cccn2
CACTVS 3.385C[CH](NCCn1cccn1)c2ccc(F)cc2
ACDLabs 12.01c1cc(ccc1F)C(NCCn2cccn2)C
Name:(1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine
ZINC: ZINC000042538761

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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