BioLiP

PDB

BioLiP

PDB CCD ID:

AXJ

Number of entries in BioLiP:

Chemical formula:

C15 H25 N O

InChI:

InChI=1S/C15H25NO/c1-15(2)12-6-5-11(14(15)8-12)9-16-7-3-4-13(16)10-17/h5,12-14,17H,3-4,6-10H2,1-2H3/t12-,13+,14-/m0/s1

InChIKey:

MTWNYZLGPQWNAM-MJBXVCDLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)[C@H]2CC=C(CN3CCC[C@@H]3CO)[C@@H]1C2
CACTVS 3.385	CC1(C)[CH]2CC=C(CN3CCC[CH]3CO)[CH]1C2
OpenEye OEToolkits 2.0.6	CC1([C@H]2CC=C([C@@H]1C2)CN3CCC[C@@H]3CO)C
OpenEye OEToolkits 2.0.6	CC1(C2CC=C(C1C2)CN3CCCC3CO)C

Name:

[(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol

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).