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BioLiP

PDB CCD ID: 9B1
Number of entries in BioLiP: 1
Chemical formula: C29 H29 N5 O3 S
InChI: InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32)
InChIKey: QAESSIFTPVEYRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c12c(CC(C1)(C)C)sc3c2CCN(C3=O)c4cccc(c4CO)C5=CN(C(C(=C5)Nc6ccncn6)=O)C
CACTVS 3.385CN1C=C(C=C(Nc2ccncn2)C1=O)c3cccc(N4CCc5c6CC(C)(C)Cc6sc5C4=O)c3CO
OpenEye OEToolkits 2.0.6CC1(Cc2c3c(sc2C1)C(=O)N(CC3)c4cccc(c4CO)C5=CN(C(=O)C(=C5)Nc6ccncn6)C)C
Name:2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one
ChEMBL: CHEMBL3670082
ZINC: ZINC000072318153
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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