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SummaryGeometryRelated PDB entries

EZF

Summary
Name:methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate
Formula:C28 H31 Cl N6 O4
Formal charge:0
Formula weight:551.037 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C28H31ClN6O4/c1-33-25(19-5-3-18(14-30)4-6-19)23-24(32-33)26(36)35(17-31-23)16-28(38)9-11-34(12-10-28)15-21-8-7-20(13-22(21)29)27(37)39-2/h3-8,13,17,38H,9-12,14-16,30H2,1-2H3
InChIKeyInChI1.03AQZDRXXVFOYWHG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)c1ccc(CN2CCC(O)(CC2)CN3C=Nc4c(nn(C)c4c5ccc(CN)cc5)C3=O)c(Cl)c1
SMILESCACTVS3.385COC(=O)c1ccc(CN2CCC(O)(CC2)CN3C=Nc4c(nn(C)c4c5ccc(CN)cc5)C3=O)c(Cl)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)C(=O)OC)O)c5ccc(cc5)CN
SMILESOpenEye OEToolkits2.0.7Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)C(=O)OC)O)c5ccc(cc5)CN

223790

數據於2024-08-14公開中

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