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BioLiP

PDB CCD ID: M1R
Number of entries in BioLiP: 2
Chemical formula: C30 H38 N6 O2
InChI: InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1
InChIKey: PCPBPWDPZNCVFV-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCN(CC1)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
ACDLabs 12.01c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5cccc6
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5cccc6
CACTVS 3.385CCC(=O)N1CCN(CC1)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
Name:1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-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).
  • 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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