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K2B

Summary
Name:(8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE
Formula:C27 H44 O
Formal charge:0
Formula weight:384.638 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(8alpha,9beta)-cholest-4-en-3-one
OpenEye OEToolkits1.6.1(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C4C=C2C(C1CCC3(C(C1CC2)CCC3C(C)CCCC(C)C)C)(C)CC4
SMILES_CANONICALCACTVS3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SMILESCACTVS3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES_CANONICALOpenEye OEToolkits1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
SMILESOpenEye OEToolkits1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
InChIInChI1.03InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyInChI1.03NYOXRYYXRWJDKP-GYKMGIIDSA-N

217157

PDB entries from 2024-03-13

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