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BioLiP

PDB CCD ID: V97
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N4 O6 S2
InChI: InChI=1S/C20H22N4O6S2/c21-20-23-16(27)12-9-11(32-18(12)24-20)4-2-1-3-10-5-7-14(31-10)17(28)22-13(19(29)30)6-8-15(25)26/h5,7,9,13H,1-4,6,8H2,(H,22,28)(H,25,26)(H,29,30)(H3,21,23,24,27)/t13-/m0/s1
InChIKey: IFTGJDSAOAUHRL-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2sc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(sc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
ACDLabs 12.01c23sc(CCCCc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)s1)cc2C(NC(=N3)N)=O
OpenEye OEToolkits 2.0.7c1cc(sc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2sc(CCCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
Name:N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid
ChEMBL: CHEMBL4741259
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)(download the PDF file).
  • 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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