BioLiP

PDB

BioLiP

PDB CCD ID:

CYG

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O5 S

InChI:

InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)16-3-5(10)8(14)15/h4-5H,1-3,9-10H2,(H,12,13)(H,14,15)/t4-,5-/m0/s1

InChIKey:

WYPPJURMNVTTGD-WHFBIAKZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](CCC(=O)SC[CH](N)C(O)=O)C(O)=O
CACTVS 3.341	N[C@@H](CCC(=O)SC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	C(CC(=O)SC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0	C(CC(=O)SCC(C(=O)O)N)C(C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)CSC(=O)CCC(C(=O)O)N

Name:

2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANYLCARBONYL)-BUTYRIC ACID

ZINC:

ZINC000006620290

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).