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BioLiP

PDB CCD ID: 32V
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N3 O S
InChI: InChI=1S/C15H17N3OS/c1-3-10-9-20-13-12(10)17-15(18(4-2)14(13)19)16-11-7-5-6-8-11/h1,9,11H,4-8H2,2H3,(H,16,17)
InChIKey: OANQHUSHGBNVCN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C(=O)c2scc(C#C)c2N=C1NC3CCCC3
ACDLabs 12.01O=C1c3scc(C#C)c3N=C(N1CC)NC2CCCC2
OpenEye OEToolkits 1.9.2CCN1C(=O)c2c(c(cs2)C#C)N=C1NC3CCCC3
Name:2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one
ChEMBL: CHEMBL3354169
ZINC: ZINC000263620824
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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