BioLiP

PDB

BioLiP

PDB CCD ID:

X2R

Number of entries in BioLiP:

Chemical formula:

C13 H25 N3 O7 S2

InChI:

InChI=1S/C13H25N3O7S2/c1-7(2)12(25(21,22)23)16-11(18)9(6-24)15-10(17)5-3-4-8(14)13(19)20/h7-9,12,24H,3-6,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22,23)/t8-,9-,12+/m0/s1

InChIKey:

SLYPAEUXHCDCFQ-HOTUBEGUSA-N

SMILES:

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

Name:

(2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-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).