BioLiP

PDB

BioLiP

PDB CCD ID:

VSD

Number of entries in BioLiP:

Chemical formula:

C18 H37 N O2

InChI:

InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1

InChIKey:

KBUNOSOGGAARKZ-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCC(=O)[C@H](CO)N
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)[CH](N)CO
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCC(=O)C(CO)N
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO
ACDLabs 12.01	C(C(C(N)CO)=O)CCCCCCCCCCCCCC

Name:

3-Dehydrosphinganine;
(2S,6E)-2-amino-1-hydroxyoctadec-6-en-3-one

ZINC:

ZINC000056870932

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).