BioLiP

PDB

BioLiP

PDB CCD ID:

8BI

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1CC(C[C@H]1NCc2cc[nH]n2)(C)C
CACTVS 3.385	C[C@@H]1CC(C)(C)C[C@H]1NCc2cc[nH]n2
ACDLabs 12.01	CC1(C)CC(NCc2cc[NH]n2)C(C)C1
OpenEye OEToolkits 2.0.7	CC1CC(CC1NCc2cc[nH]n2)(C)C
CACTVS 3.385	C[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, Lydia 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).