SEQ2FUN

BioLiP

PDB CCD ID: 1JP
Number of entries in BioLiP: 1
Chemical formula: C20 H27 N3 O7 S
InChI: InChI=1S/C20H27N3O7S/c21-15(20(29)30)8-9-17(25)23-16(19(28)22-10-18(26)27)12-31-11-14(24)7-6-13-4-2-1-3-5-13/h1-5,10,14-16,24H,6-9,11-12,21H2,(H,23,25)(H,26,27)(H,29,30)/b22-10-/t14-,15-,16+/m1/s1
InChIKey: KDFNCYWVNRYFMM-KDRACAPMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CCC(=O)NC(C(=O)/N=C\C(=O)O)CSCC(O)CCc1ccccc1
CACTVS 3.370N[C@H](CCC(=O)N[C@@H](CSC[C@H](O)CCc1ccccc1)C(=O)N=CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(CSCC(C(=O)N=CC(=O)O)NC(=O)CCC(C(=O)O)N)O
CACTVS 3.370N[CH](CCC(=O)N[CH](CSC[CH](O)CCc1ccccc1)C(=O)N=CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC[C@H](CSC[C@@H](C(=O)/N=C\C(=O)O)NC(=O)CC[C@H](C(=O)O)N)O
Name:D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide
ZINC: ZINC000095920850
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).