SEQ2FUN

BioLiP

PDB CCD ID: DXY
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N5 O6 S
InChI: InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14-,15-/m0/s1
InChIKey: GEZLAVXTPLTVRU-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSC(CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.341CS[CH](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CS[C@@H](CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.341CS[C@@H](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O
ACDLabs 10.04O=C1C(=C(N=C(N)N1)N)CCCC(SC)c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2
Name:N-({4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid
ChEMBL: CHEMBL452322
ZINC: ZINC000040845560
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).