BioLiP

PDB

BioLiP

PDB CCD ID:

M11

Number of entries in BioLiP:

Chemical formula:

C15 H26 N2 O7 S

InChI:

InChI=1S/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,11-,12+/m0/s1

InChIKey:

SEWFXDOLNMAGTP-FSZOTQKASA-N

SMILES:

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

Name:

N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine

ZINC:

ZINC000058638819

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).