BioLiP

PDB

BioLiP

PDB CCD ID:

VB1

Number of entries in BioLiP:

Chemical formula:

C13 H23 N3 O6 S

InChI:

InChI=1S/C13H23N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1

InChIKey:

UATNWSMKVYUEOE-CIUDSAMLSA-N

SMILES:

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

Name:

N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine

ZINC:

ZINC000034285749

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).