BioLiP

PDB

BioLiP

PDB CCD ID:

LSO

Number of entries in BioLiP:

Chemical formula:

C16 H26 N2 O9 S

InChI:

InChI=1S/C16H26N2O9S/c17-13(16(24)25)3-1-2-8-18-11(4-6-14(20)21)9-28(26,27)10-12(19)5-7-15(22)23/h13H,1-10,17H2,(H,20,21)(H,22,23)(H,24,25)/b18-11+/t13-/m0/s1

InChIKey:

VZZTXTHYLVASGB-FHXOWUIVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](CCCCN=C(CCC(O)=O)C[S](=O)(=O)CC(=O)CCC(O)=O)C(O)=O
CACTVS 3.341	N[C@@H](CCCCN=C(CCC(O)=O)C[S](=O)(=O)CC(=O)CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	C(CCN=C(CCC(=O)O)CS(=O)(=O)CC(=O)CCC(=O)O)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	C(CC/N=C(\CCC(=O)O)/CS(=O)(=O)CC(=O)CCC(=O)O)C[C@@H](C(=O)O)N
ACDLabs 10.04	O=S(=O)(C/C(=N/CCCCC(C(=O)O)N)CCC(=O)O)CC(=O)CCC(=O)O

Name:

(Z)-N~6~-(3-CARBOXY-1-{[(4-CARBOXY-2-OXOBUTYL)SULFONYL]METHYL}PROPYLIDENE)-L-LYSINE;
2-AMINO-6-[3-CARBOXY-2-OXO-BUTANE-1-SULFONYLMETHYL-PROPYLIDENEAMINO]-HEXANOIC ACID

ZINC:

ZINC000058660601

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).