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BioLiP

PDB CCD ID: 3HU
Number of entries in BioLiP: 2
Chemical formula: C15 H13 N3 O6 S2
InChI: InChI=1S/C15H13N3O6S2/c16-9(13(20)21)4-17-10-6-25-5-8(10)12(19)18(15(17)24)3-7-1-2-26-11(7)14(22)23/h1-2,5-6,9H,3-4,16H2,(H,20,21)(H,22,23)/t9-/m0/s1
InChIKey: LSNSPQPOGKSTHQ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O
OpenEye OEToolkits 1.7.2c1csc(c1CN2C(=O)c3cscc3N(C2=O)CC(C(=O)O)N)C(=O)O
ACDLabs 12.01O=C(O)C(N)CN1C(=O)N(C(=O)c2cscc12)Cc3c(scc3)C(=O)O
OpenEye OEToolkits 1.7.2c1csc(c1CN2C(=O)c3cscc3N(C2=O)C[C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370N[C@@H](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O
Name:(S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-YL)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE
ChEMBL: CHEMBL1738726
ZINC: ZINC000066166242
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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