BioLiP

PDB

BioLiP

PDB CCD ID:

WT4

Number of entries in BioLiP:

Chemical formula:

C14 H25 N3 O6 S2

InChI:

InChI=1S/C14H25N3O6S2/c1-25-7-10(14(22)23)17-12(19)9(5-6-24)16-11(18)4-2-3-8(15)13(20)21/h8-10,24H,2-7,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,10+/m0/s1

InChIKey:

QPRNCXQXRPJRSM-LPEHRKFASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H](C(=O)O)N
ACDLabs 12.01	O=C(NC(C(=O)O)CSC)C(NC(=O)CCCC(C(=O)O)N)CCS
CACTVS 3.370	CSC[CH](NC(=O)[CH](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6	CSCC(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N
CACTVS 3.370	CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O

Name:

N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine

ZINC:

ZINC000098209591

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).