Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

OWI

Summary
Name:4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-~{N},~{N}-dimethyl-aniline
Formula:C32 H48 N4 O4 S2
Formal charge:0
Formula weight:616.878 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits3.1.0.04-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-~{N},~{N}-dimethyl-aniline

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C32H48N4O4S2/c1-27-12-16-31(17-13-27)41(37,38)35-22-8-20-34(26-29-10-6-5-7-11-29)21-9-23-36(25-28(2)24-35)42(39,40)32-18-14-30(15-19-32)33(3)4/h12-19,29H,2,5-11,20-26H2,1,3-4H3
InChIKeyInChI1.06JWLBLCMSJYGCFH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)c1ccc(cc1)[S](=O)(=O)N2CCCN(CCCN(CC(=C)C2)[S](=O)(=O)c3ccc(C)cc3)CC4CCCCC4
SMILESCACTVS3.385CN(C)c1ccc(cc1)[S](=O)(=O)N2CCCN(CCCN(CC(=C)C2)[S](=O)(=O)c3ccc(C)cc3)CC4CCCCC4
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1ccc(cc1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)c3ccc(cc3)N(C)C)CC4CCCCC4
SMILESOpenEye OEToolkits3.1.0.0Cc1ccc(cc1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)c3ccc(cc3)N(C)C)CC4CCCCC4

222415

건을2024-07-10부터공개중

PDB statisticsPDBj update infoContact PDBjnumon