Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

A1AHZ

Summary
Name:(1S,2R,4S)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:C31 H33 N O6 S
Formal charge:0
Formula weight:547.662 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2R,4S)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits2.0.7(1~{S},2~{R},4~{S})-~{N}-cyclohexyl-5,6-bis(4-hydroxyphenyl)-~{N}-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(c1ccc(OC)cc1)C1CCCCC1
InChIInChI1.06InChI=1S/C31H33NO6S/c1-37-26-17-11-23(12-18-26)32(22-5-3-2-4-6-22)39(35,36)28-19-27-29(20-7-13-24(33)14-8-20)30(31(28)38-27)21-9-15-25(34)16-10-21/h7-18,22,27-28,31,33-34H,2-6,19H2,1H3/t27-,28+,31+/m0/s1
InChIKeyInChI1.06RPRGKRWEFAPSPF-WTNLLYQRSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
SMILESCACTVS3.385COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O

221716

PDB entries from 2024-06-26

PDB statisticsPDBj update infoContact PDBjnumon