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BioLiP

PDB CCD ID: W9N
Number of entries in BioLiP: 1
Chemical formula: C31 H33 N7 O2
InChI: InChI=1S/C31H33N7O2/c1-5-28(39)37-21-7-8-22(37)14-23(13-21)38-31-29(19(3)32-16-33-31)30(35-38)20-6-11-27(18(2)12-20)40-24-9-10-26-25(15-24)34-17-36(26)4/h6,9-12,15-17,21-23H,5,7-8,13-14H2,1-4H3/t21-,22+,23+
InChIKey: HOVNOYPBTGQGSF-JKHIJQBDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1[CH]2CC[CH]1C[CH](C2)n3nc(c4ccc(Oc5ccc6n(C)cnc6c5)c(C)c4)c7c(C)ncnc37
OpenEye OEToolkits 2.0.7CCC(=O)N1C2CCC1CC(C2)n3c4c(c(ncn4)C)c(n3)c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C
OpenEye OEToolkits 2.0.7CCC(=O)N1[C@@H]2CC[C@H]1CC(C2)n3c4c(c(ncn4)C)c(n3)c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C
ACDLabs 12.01Cn1cnc2cc(ccc12)Oc1ccc(cc1C)c1nn(c2ncnc(C)c21)C1CC2CCC(C1)N2C(=O)CC
CACTVS 3.385CCC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)n3nc(c4ccc(Oc5ccc6n(C)cnc6c5)c(C)c4)c7c(C)ncnc37
Name:1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one
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)(download the PDF file).
  • 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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