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SummaryGeometryRelated PDB entries

M03

Summary
Name:1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
Formula:C18 H20 Cl N5
Formal charge:0
Formula weight:341.838 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
OpenEye OEToolkits1.5.0[4-(4-chlorophenyl)-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]methanamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1ccc(cc1)C4(CCN(c2ncnc3c2ccn3)CC4)CN
SMILES_CANONICALCACTVS3.341NCC1(CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4
SMILESCACTVS3.341NCC1(CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
InChIInChI1.03InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)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)
InChIKeyInChI1.03QOZMRRGNAZNWDN-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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