BioLiP

PDB

BioLiP

PDB CCD ID:

A1H96

Number of entries in BioLiP:

Chemical formula:

C10 H21 N3 O2 S

InChI:

InChI=1S/C10H21N3O2S/c1-7(2)13-10(16)12-6-4-3-5-8(11)9(14)15/h7-8H,3-6,11H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1

InChIKey:

MVQDIFPSLIEJPZ-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)NC(=S)NCCCC[C@@H](C(=O)O)N
CACTVS 3.385	CC(C)NC(=S)NCCCC[CH](N)C(O)=O
CACTVS 3.385	CC(C)NC(=S)NCCCC[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)NC(=S)NCCCCC(C(=O)O)N

Name:

(2~{S})-2-azanyl-6-(propan-2-ylcarbamothioylamino)hexanoic acid

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).