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SummaryGeometryRelated PDB entries

DYO

Summary
Name:3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one
Formula:C28 H29 Cl N8 O3
Formal charge:0
Formula weight:561.035 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C28H29ClN8O3/c1-35-25(19-4-2-18(13-30)3-5-19)23-24(33-35)27(38)37(16-31-23)15-28(39)8-10-36(11-9-28)14-21-7-6-20(12-22(21)29)26-32-17-40-34-26/h2-7,12,16-17,39H,8-11,13-15,30H2,1H3
InChIKeyInChI1.03SUBLUDSEMODLLX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)c5nocn5)C=Nc2c1c6ccc(CN)cc6
SMILESCACTVS3.385Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)c5nocn5)C=Nc2c1c6ccc(CN)cc6
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)c5ncon5)O)c6ccc(cc6)CN
SMILESOpenEye OEToolkits2.0.7Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)c5ncon5)O)c6ccc(cc6)CN

222415

數據於2024-07-10公開中

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