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FWG

Summary
Name:cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
Formula:C21 H27 N3 O3 S
Formal charge:0
Formula weight:401.522 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
OpenEye OEToolkits2.0.6cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CN(CCN1C(=O)C2CCCCCC2)S(=O)(=O)c4c3ccncc3ccc4
InChIInChI1.03InChI=1S/C21H27N3O3S/c25-21(17-6-3-1-2-4-7-17)23-12-14-24(15-13-23)28(26,27)20-9-5-8-18-16-22-11-10-19(18)20/h5,8-11,16-17H,1-4,6-7,12-15H2
InChIKeyInChI1.03BNXUOKAWQPMNQC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(C1CCCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILESCACTVS3.385O=C(C1CCCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)C4CCCCCC4
SMILESOpenEye OEToolkits2.0.6c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)C4CCCCCC4

218500

PDB entries from 2024-04-17

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