BioLiP

PDB

BioLiP

PDB CCD ID:

OCV

Number of entries in BioLiP:

Chemical formula:

C14 H24 N2 O7 S

InChI:

InChI=1S/C14H24N2O7S/c1-7(2)11(13(20)21)23-14(22)9(6-24)16-10(17)5-3-4-8(15)12(18)19/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9-,11+/m0/s1

InChIKey:

HSEGTKOWKZOZDX-ATZCPNFKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)[C@@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
OpenEye OEToolkits 1.5.0	CC(C)[C@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
CACTVS 3.341	CC(C)[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
ACDLabs 10.04	O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS

Name:

N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE;
L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL ESTER

ZINC:

ZINC000015574627

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).