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BioLiP

PDB CCD ID: MP2
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N2 O5 S
InChI: InChI=1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1
InChIKey: DHTSUHYTYUXMOL-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)NC(CS)C(=O)NCC(=O)O
ACDLabs 10.04O=C(O)CNC(=O)C(NC(=O)OCc1ccccc1)CS
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)N[C@@H](CS)C(=O)NCC(=O)O
CACTVS 3.341OC(=O)CNC(=O)[CH](CS)NC(=O)OCc1ccccc1
CACTVS 3.341OC(=O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1
Name:N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE;
N-CARBOBENZOXY-CYSTEINYL-GLYCINE
DrugBank: DB08199
ZINC: ZINC000024777153
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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