BioLiP

PDB

BioLiP

PDB CCD ID:

XOK

Number of entries in BioLiP:

Chemical formula:

C14 H28 N2 O3 S

InChI:

InChI=1S/C14H28N2O3S/c1-2-11(20)7-3-4-9-13(17)16-10-6-5-8-12(15)14(18)19/h11-12,20H,2-10,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1

InChIKey:

BDYMSDKXXDEVFL-RYUDHWBXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CCC(CCCCC(=O)NCCCCC(C(=O)O)N)S
CACTVS 3.385	CC[C@H](S)CCCCC(=O)NCCCC[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.4	CC[C@@H](CCCCC(=O)NCCCC[C@@H](C(=O)O)N)S
CACTVS 3.385	CC[CH](S)CCCCC(=O)NCCCC[CH](N)C(O)=O

Name:

(2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid

ZINC:

ZINC000584905730

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).