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BioLiP

PDB CCD ID: K9J
Number of entries in BioLiP: 1
Chemical formula: C29 H38 N6 O3
InChI: InChI=1S/C29H38N6O3/c1-5-27(37)33-12-14-34(15-13-33)28-24-10-11-35(26-17-22(36)16-21-8-6-7-9-23(21)26)19-25(24)30-29(31-28)38-20(2)18-32(3)4/h6-9,16-17,20,36H,5,10-15,18-19H2,1-4H3/t20-/m1/s1
InChIKey: XWVXFKORKNADOR-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3c(nc(n2)O[C@H](C)CN(C)C)CN(CC3)c4cc(cc5c4cccc5)O
CACTVS 3.385CCC(=O)N1CCN(CC1)c2nc(O[C@H](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5ccccc45
CACTVS 3.385CCC(=O)N1CCN(CC1)c2nc(O[CH](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5ccccc45
ACDLabs 12.01c5c(N3Cc1c(c(nc(OC(CN(C)C)C)n1)N2CCN(CC2)C(=O)CC)CC3)c4ccccc4cc5O
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OC(C)CN(C)C)CN(CC3)c4cc(cc5c4cccc5)O
Name:1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-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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