BioLiP

PDB

BioLiP

PDB CCD ID:

C1X

Number of entries in BioLiP:

Chemical formula:

C16 H26 N2 O6 S

InChI:

InChI=1S/C16H26N2O6S/c17-12(16(23)24)3-1-2-6-18-13-9-25-8-10(4-5-14(19)20)11(13)7-15(21)22/h10-12H,1-9,17H2,(H,19,20)(H,21,22)(H,23,24)/b18-13-/t10-,11-,12+/m1/s1

InChIKey:

QSTNGCMYNFNDBP-YKZBZZRRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1C(C(C(=NCCCCC(C(=O)O)N)CS1)CC(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0	C1[C@H]([C@H](/C(=N\CCCC[C@@H](C(=O)O)N)/CS1)CC(=O)O)CCC(=O)O
CACTVS 3.341	N[CH](CCCCN=C1CSC[CH](CCC(O)=O)[CH]1CC(O)=O)C(O)=O
CACTVS 3.341	N[C@@H](CCCCN=C1CSC[C@@H](CCC(O)=O)[C@H]1CC(O)=O)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CCCC/N=C1/CSCC(CCC(=O)O)C1CC(=O)O

Name:

(Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)DIHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE;
2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID

ZINC:

ZINC000058626959

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).