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BioLiP

PDB CCD ID: BC0
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl N4 S2
InChI: InChI=1S/C20H19ClN4S2/c1-3-9-22-18-17-15-8-10-25(2)11-16(15)27-19(17)24-20(23-18)26-12-13-4-6-14(21)7-5-13/h3-8,10H,1,9,11-12H2,2H3,(H,22,23,24)
InChIKey: BXZWDXRSYVMRMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=C)C=C1
ACDLabs 12.01N4(C=Cc3c1c(nc(nc1NC\C=C)SCc2ccc(cc2)Cl)sc3C4)C
CACTVS 3.385CN1Cc2sc3nc(SCc4ccc(Cl)cc4)nc(NCC=C)c3c2C=C1
Name:2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
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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