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BioLiP Library

PDB CCD ID: 8BI
Number of entries in BioLiP: 1
Chemical formula: C12 H21 N3
InChI: InChI=1S/C12H21N3/c1-9-6-12(2,3)7-11(9)13-8-10-4-5-14-15-10/h4-5,9,11,13H,6-8H2,1-3H3,(H,14,15)/t9-,11-/m1/s1
InChIKey: VJSXSAJVDGYBFZ-MWLCHTKSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CC(C[C@H]1NCc2cc[nH]n2)(C)C
CACTVS 3.385C[C@@H]1CC(C)(C)C[C@H]1NCc2cc[nH]n2
ACDLabs 12.01CC1(C)CC(NCc2cc[NH]n2)C(C)C1
OpenEye OEToolkits 2.0.7CC1CC(CC1NCc2cc[nH]n2)(C)C
CACTVS 3.385C[CH]1CC(C)(C)C[CH]1NCc2cc[nH]n2
Name:(1R,2R)-2,4,4-trimethyl-N-[(1H-pyrazol-3-yl)methyl]cyclopentan-1-amine
ZINC: ZINC000225449548
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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