SEQ2FUN

BioLiP

PDB CCD ID: CGL
Number of entries in BioLiP: 0
Chemical formula: C13 H22 N4 O8 S2
InChI: InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7-,8-/m0/s1
InChIKey: BNRXZEPOHPEEAS-FXQIFTODSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 3.1.0.0C(CC(=O)NC(CSSCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
OpenEye OEToolkits 3.1.0.0C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.385N[CH](CCC(=O)N[CH](CSSC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(O)=O
ACDLabs 14.52O=C(NC(CSSCC(N)C(=O)O)C(=O)NCC(=O)O)CCC(N)C(=O)O
Name:CYSTINE-GLUTATHIONE;
(2S)-2-amino-5-({(2R)-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-1-[(carboxymethyl)amino]-1-oxopropan-2-yl}amino)-5-oxopentanoic acid (non-preferred name)
ZINC: ZINC000016125229
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).