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SummaryGeometryRelated PDB entries

A1BTO

Summary
Name:(3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-yn-1-yl)pyrimidine-2,4(1H,3H)-dione
Formula:C28 H17 Cl N6 O2
Formal charge:0
Formula weight:504.927 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-yn-1-yl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits3.1.0.05-(benzotriazol-1-yl)-6-(3-chlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynyl-pyrimidine-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Clc1cccc(c1)C=1N(CC#C)C(=O)N(c2cncc3ccccc32)C(=O)C=1n1nnc2ccccc21
InChIInChI1.06InChI=1S/C28H17ClN6O2/c1-2-14-33-25(18-9-7-10-20(29)15-18)26(35-23-13-6-5-12-22(23)31-32-35)27(36)34(28(33)37)24-17-30-16-19-8-3-4-11-21(19)24/h1,3-13,15-17H,14H2
InChIKeyInChI1.06ZAWYJTRWMXCCSD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2CC#C)c5cncc6ccccc56
SMILESCACTVS3.385Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2CC#C)c5cncc6ccccc56
SMILES_CANONICALOpenEye OEToolkits3.1.0.0C#CCN1C(=C(C(=O)N(C1=O)c2cncc3c2cccc3)n4c5ccccc5nn4)c6cccc(c6)Cl
SMILESOpenEye OEToolkits3.1.0.0C#CCN1C(=C(C(=O)N(C1=O)c2cncc3c2cccc3)n4c5ccccc5nn4)c6cccc(c6)Cl

250835

PDB entries from 2026-03-18

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