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BioLiP

PDB CCD ID: ZZ6
Number of entries in BioLiP: 1
Chemical formula: C15 H12 Cl2 N4 O S
InChI: InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)
InChIKey: YPEOXUOUTBMBCX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1
ACDLabs 10.04Clc3ccc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(Cl)c3
OpenEye OEToolkits 1.6.1CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc3Cl)Cl
Name:2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE
ChEMBL: CHEMBL563168
DrugBank: DB08789
ZINC: ZINC000036966108
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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