BioLiP

PDB

BioLiP

PDB CCD ID:

NBV

Number of entries in BioLiP:

Chemical formula:

C10 H21 N O4

InChI:

InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1

InChIKey:

UQRORFVVSGFNRO-UTINFBMNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCN1CC(C(C(C1CO)O)O)O
CACTVS 3.341	CCCCN1C[CH](O)[CH](O)[CH](O)[CH]1CO
ACDLabs 10.04	OCC1N(CCCC)CC(O)C(O)C1O
OpenEye OEToolkits 1.5.0	CCCC[N@@]1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
CACTVS 3.341	CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

Name:

(2R,3R,4R,5S)-1-BUTYL-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5-TRIOL

ChEMBL:

CHEMBL1029

DrugBank:

DB00419

ZINC:

ZINC000003794711

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).