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BioLiP

PDB CCD ID: K9M
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N5 O
InChI: InChI=1S/C24H27N5O/c1-2-23(30)27-12-14-28(15-13-27)24-20-10-11-29(16-21(20)25-17-26-24)22-9-5-7-18-6-3-4-8-19(18)22/h3-9,17H,2,10-16H2,1H3
InChIKey: XUTSLHHFLGGLJU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3c(ncn2)CN(CC3)c4cccc5c4cccc5
CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3CN(CCc23)c4cccc5ccccc45
ACDLabs 12.01c5c(N2Cc3ncnc(N1CCN(CC1)C(=O)CC)c3CC2)c4ccccc4cc5
Name:1-{4-[7-(naphthalen-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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