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BioLiP

PDB CCD ID: CGW
Number of entries in BioLiP: 2
Chemical formula: C9 H11 N3 O4 S
InChI: InChI=1S/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1
InChIKey: PETHBUJXGHVGGK-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1C2=C(CS1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N
CACTVS 3.385N[C@@H](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
CACTVS 3.385N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
OpenEye OEToolkits 2.0.6C1C2=C(CS1)N(C(=O)NC2=O)CC(C(=O)O)N
Name:(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid
ChEMBL: CHEMBL492469
ZINC: ZINC000040423756
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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