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SummaryGeometryRelated PDB entries

7LV

Summary
Name:9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3-methyl-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2(1H)-one
Formula:C26 H29 Cl2 N5 O2
Formal charge:0
Formula weight:514.447 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.019-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3-methyl-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2(1H)-one
OpenEye OEToolkits2.0.69-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-1-[4-[(dimethylamino)methyl]cyclohexyl]-3-methyl-4~{H}-pyrimido[5,4-c][1,5]naphthyridin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN(CC1CCC(CC1)N5c4c3nc(c2cc(c(O)c(Cl)c2)Cl)ccc3ncc4CN(C5=O)C)C
InChIInChI1.03InChI=1S/C26H29Cl2N5O2/c1-31(2)13-15-4-6-18(7-5-15)33-24-17(14-32(3)26(33)35)12-29-22-9-8-21(30-23(22)24)16-10-19(27)25(34)20(28)11-16/h8-12,15,18,34H,4-7,13-14H2,1-3H3/t15-,18-
InChIKeyInChI1.03HHDFQGMZNYJMHI-RZDIXWSQSA-N
SMILES_CANONICALCACTVS3.385CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)N(C)Cc3cnc4ccc(nc4c23)c5cc(Cl)c(O)c(Cl)c5
SMILESCACTVS3.385CN(C)C[CH]1CC[CH](CC1)N2C(=O)N(C)Cc3cnc4ccc(nc4c23)c5cc(Cl)c(O)c(Cl)c5
SMILES_CANONICALOpenEye OEToolkits2.0.6CN1Cc2cnc3ccc(nc3c2N(C1=O)C4CCC(CC4)CN(C)C)c5cc(c(c(c5)Cl)O)Cl
SMILESOpenEye OEToolkits2.0.6CN1Cc2cnc3ccc(nc3c2N(C1=O)C4CCC(CC4)CN(C)C)c5cc(c(c(c5)Cl)O)Cl

224004

PDB entries from 2024-08-21

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