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BioLiP

PDB CCD ID: VWW
Number of entries in BioLiP: 2
Chemical formula: C23 H27 N3 O6 S
InChI: InChI=1S/C23H27N3O6S/c24-17(22(29)30)11-12-19(27)25-18(14-33-13-15-7-3-1-4-8-15)21(28)26-20(23(31)32)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14,24H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t17-,18-,20+/m0/s1
InChIKey: ZPSKWMFLCHMEOY-CMKODMSKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH](CCC(=O)N[CH](CSCc1ccccc1)C(=O)N[CH](C(O)=O)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CSCC(C(=O)NC(c2ccccc2)C(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(O)=O)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CSC[C@@H](C(=O)N[C@H](c2ccccc2)C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
ACDLabs 12.01O=C(O)C(N)CCC(=O)NC(C(=O)NC(c1ccccc1)C(=O)O)CSCc2ccccc2
Name:L-gamma-glutamyl-S-benzyl-N-[(S)-carboxy(phenyl)methyl]-L-cysteinamide
ZINC: ZINC000003975669
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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