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BioLiP

PDB CCD ID: EMW
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N8 O2
InChI: InChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-16(12)23-20(29)27-7-8-28(13(2)11-27)18-15-10-22-26(3)17(15)24-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,23,29)(H2,21,24,25)/t13-/m0/s1
InChIKey: WRONAJQPZWDYAR-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(NC(=O)N2CCN([CH](C)C2)c3nc(N)nc4n(C)ncc34)c(C)c1
OpenEye OEToolkits 2.0.6Cc1cc(ccc1NC(=O)N2CCN(C(C2)C)c3c4cnn(c4nc(n3)N)C)OC
CACTVS 3.385COc1ccc(NC(=O)N2CCN([C@@H](C)C2)c3nc(N)nc4n(C)ncc34)c(C)c1
OpenEye OEToolkits 2.0.6Cc1cc(ccc1NC(=O)N2CCN([C@H](C2)C)c3c4cnn(c4nc(n3)N)C)OC
Name:(3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide
ChEMBL: CHEMBL4211181
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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