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SummaryGeometryRelated PDB entries

A1BJA

Summary
Name:[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl][5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone
Formula:C19 H18 Cl2 N4 O3
Formal charge:0
Formula weight:421.277 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl][5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone
OpenEye OEToolkits3.1.0.0[(1~{S})-6,7-bis(chloranyl)-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethyloxy)pyrimidin-2-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OCCOc1cnc(nc1)C(=O)N1CCc2[NH]c3c(Cl)c(Cl)ccc3c2C1C
InChIInChI1.06InChI=1S/C19H18Cl2N4O3/c1-10-15-12-2-3-13(20)16(21)17(12)24-14(15)4-5-25(10)19(27)18-22-8-11(9-23-18)28-7-6-26/h2-3,8-10,24,26H,4-7H2,1H3/t10-/m0/s1
InChIKeyInChI1.06AIKATVNPTUCXJK-JTQLQIEISA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1N(CCc2[nH]c3c(Cl)c(Cl)ccc3c12)C(=O)c4ncc(OCCO)cn4
SMILESCACTVS3.385C[CH]1N(CCc2[nH]c3c(Cl)c(Cl)ccc3c12)C(=O)c4ncc(OCCO)cn4
SMILES_CANONICALOpenEye OEToolkits3.1.0.0C[C@H]1c2c3ccc(c(c3[nH]c2CCN1C(=O)c4ncc(cn4)OCCO)Cl)Cl
SMILESOpenEye OEToolkits3.1.0.0CC1c2c3ccc(c(c3[nH]c2CCN1C(=O)c4ncc(cn4)OCCO)Cl)Cl

248636

PDB entries from 2026-02-04

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