BioLiP

PDB

BioLiP

PDB CCD ID:

V40

Number of entries in BioLiP:

Chemical formula:

C12 H24 N2 O

InChI:

InChI=1S/C12H24N2O/c13-8-10-4-1-2-5-11(10)9-14-7-3-6-12(14)15/h10-12,15H,1-9,13H2/t10-,11-,12-/m0/s1

InChIKey:

ITLMVPHXKPDLDM-SRVKXCTJSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NCC1CCCCC1CN1CCCC1O
OpenEye OEToolkits 2.0.7	C1CC[C@H]([C@@H](C1)CN)CN2CCC[C@@H]2O
OpenEye OEToolkits 2.0.7	C1CCC(C(C1)CN)CN2CCCC2O
CACTVS 3.385	NC[CH]1CCCC[CH]1CN2CCC[CH]2O
CACTVS 3.385	NC[C@@H]1CCCC[C@H]1CN2CCC[C@@H]2O

Name:

(2S)-1-{[(1R,2R)-2-(aminomethyl)cyclohexyl]methyl}pyrrolidin-2-ol

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).