BioLiP

PDB

BioLiP

PDB CCD ID:

NDJ

Number of entries in BioLiP:

Chemical formula:

C11 H22 N2 O4 S

InChI:

InChI=1S/C11H22N2O4S/c1-2-3-4-12-11(18)13-5-8(15)10(17)9(16)7(13)6-14/h7-10,14-17H,2-6H2,1H3,(H,12,18)/t7-,8+,9+,10-/m1/s1

InChIKey:

VCRXDLDGTLMSHK-XFWSIPNHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCNC(=S)N1C[C@@H]([C@H]([C@H]([C@H]1CO)O)O)O
OpenEye OEToolkits 1.7.6	CCCCNC(=S)N1CC(C(C(C1CO)O)O)O
CACTVS 3.385	CCCCNC(=S)N1C[CH](O)[CH](O)[CH](O)[CH]1CO
CACTVS 3.385	CCCCNC(=S)N1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
ACDLabs 12.01	S=C(NCCCC)N1C(C(O)C(O)C(O)C1)CO

Name:

(2R,3S,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide

ZINC:

ZINC000098209217

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).