BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPC

Number of entries in BioLiP:

Chemical formula:

C12 H25 N O3

InChI:

InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-9-11(15)12(16)10(8-14)13-9/h9-16H,2-8H2,1H3/t9-,10-,11-,12-/m0/s1

InChIKey:

ZHCDSIQDIBIMCV-BJDJZHNGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCC1C(C(C(N1)CO)O)O
CACTVS 3.385	CCCCCCC[CH]1N[CH](CO)[CH](O)[CH]1O
CACTVS 3.385	CCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7	CCCCCCC[C@H]1[C@@H]([C@H]([C@@H](N1)CO)O)O

Name:

(2~{S},3~{S},4~{S},5~{S})-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol

ChEMBL:

CHEMBL1641743

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).