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SummaryGeometryRelated PDB entries

M05

Summary
Name:4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
Formula:C18 H21 Cl N5
Formal charge:1
Formula weight:342.846 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
OpenEye OEToolkits1.5.0[4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[NH3+]
SMILES_CANONICALCACTVS3.341[NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
SMILESCACTVS3.341[NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl
InChIInChI1.03InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1
InChIKeyInChI1.03RZIDZIGAXXNODG-UHFFFAOYSA-O

223532

PDB entries from 2024-08-07

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