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BioLiP

PDB CCD ID: XRR
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N4 O6 S2
InChI: InChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-7-10(31-17(11)23-19)3-1-2-9-6-13(30-8-9)16(27)21-12(18(28)29)4-5-14(24)25/h6-8,12H,1-5H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1
InChIKey: QXWUFUZJYLBZQF-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCc2cc3c(s2)N=C(NC3=O)N
CACTVS 3.385NC1=Nc2sc(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
ACDLabs 12.01O=C(O)C(CCC(=O)O)NC(=O)c1cc(cs1)CCCc1cc2C(=O)NC(N)=Nc2s1
OpenEye OEToolkits 2.0.7c1c(csc1C(=O)NC(CCC(=O)O)C(=O)O)CCCc2cc3c(s2)N=C(NC3=O)N
CACTVS 3.385NC1=Nc2sc(CCCc3csc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
Name:N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid
ChEMBL: CHEMBL4759798
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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