SEQ2FUN

BioLiP

PDB CCD ID: GGC
Number of entries in BioLiP: 2
Chemical formula: C21 H25 N3 O6 S
InChI: InChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17-/m0/s1
InChIKey: IHZCIRSQSFPOLH-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSCc1cccc2ccccc12)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCc2cccc1ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CSCc1cccc2ccccc12)C(=O)NCC(O)=O)C(O)=O
Name:1-MENAPHTHYL GLUTATHIONE CONJUGATE
DrugBank: DB03885
ZINC: ZINC000012504001
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).