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BioLiP

PDB CCD ID: 05I
Number of entries in BioLiP: 3
Chemical formula: C30 H38 N6 O
InChI: InChI=1S/C30H38N6O/c1-20-6-3-7-21-8-4-10-27(28(20)21)35-15-13-25-26(18-35)32-30(37-19-24-9-5-14-34(24)2)33-29(25)36-16-22-11-12-23(17-36)31-22/h3-4,6-8,10,22-24,31H,5,9,11-19H2,1-2H3/t22-,23+,24-/m0/s1
InChIKey: KIWVGCSJQTTZJO-VXNXHJTFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5CC6CCC(C5)N6)OCC7CCCN7C)C3
CACTVS 3.385CN1CCC[CH]1COc2nc3CN(CCc3c(n2)N4C[CH]5CC[CH](C4)N5)c6cccc7cccc(C)c67
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@H]7CCCN7C)C3
CACTVS 3.385CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4C[C@@H]5CC[C@H](C4)N5)c6cccc7cccc(C)c67
Name:4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
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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