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BioLiP

PDB CCD ID: 6KD
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N5 O4 S
InChI: InChI=1S/C22H25N5O4S/c1-13(2)31-18-14(22(30)27-9-7-26(3)8-10-27)5-4-6-16(18)25-20(28)15-11-32-19-17(15)23-12-24-21(19)29/h4-6,11-13H,7-10H2,1-3H3,(H,25,28)(H,23,24,29)
InChIKey: MJJJFOLDERHCND-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)Oc1c(cccc1NC(=O)c2csc3c2N=CNC3=O)C(=O)N4CCN(CC4)C
ACDLabs 12.01C1CN(C)CCN1C(=O)c4c(OC(C)C)c(NC(c3csc2C(=O)NC=Nc23)=O)ccc4
CACTVS 3.385CC(C)Oc1c(NC(=O)c2csc3C(=O)NC=Nc23)cccc1C(=O)N4CCN(C)CC4
Name:N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
ChEMBL: CHEMBL3823738
ZINC: ZINC000584904745
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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