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SummaryGeometryRelated PDB entries

H8I

Summary
Name:[2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone
Formula:C21 H16 Cl2 N2 O2
Formal charge:0
Formula weight:399.27 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[2-[2,5-bis(chloranyl)phenoxy]pyridin-3-yl]-(3,4-dihydro-2~{H}-quinolin-1-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H16Cl2N2O2/c22-15-9-10-17(23)19(13-15)27-20-16(7-3-11-24-20)21(26)25-12-4-6-14-5-1-2-8-18(14)25/h1-3,5,7-11,13H,4,6,12H2
InChIKeyInChI1.03AUSHPRSBIDTALC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1
SMILESCACTVS3.385Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4Cl)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4Cl)Cl

222415

PDB entries from 2024-07-10

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