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BioLiP

PDB CCD ID: 18R
Number of entries in BioLiP: 1
Chemical formula: C30 H33 N7 O2
InChI: InChI=1S/C30H33N7O2/c1-5-24(38)36-14-8-13-23(17-36)37-28-25(27(31)32-18-33-28)26(35-37)19-9-6-10-20(15-19)29(39)34-22-12-7-11-21(16-22)30(2,3)4/h5-7,9-12,15-16,18,23H,1,8,13-14,17H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1
InChIKey: RMAUIYTVKFMOGP-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)c1cccc(NC(=O)c2cccc(c2)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)c1
CACTVS 3.370CC(C)(C)c1cccc(NC(=O)c2cccc(c2)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)NC(=O)c2cccc(c2)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C=C)N
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)NC(=O)c2cccc(c2)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C=C)N
ACDLabs 12.01O=C(Nc1cc(ccc1)C(C)(C)C)c5cccc(c3nn(c2ncnc(c23)N)C4CCCN(C(=O)/C=C)C4)c5
Name:3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide
ZINC: ZINC000095571768
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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