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AE2

Summary
Name:AETIOCHOLANOLONE
Formula:C19 H30 O2
Formal charge:0
Formula weight:290.44 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3alpha,5beta,8alpha)-3-hydroxyandrostan-17-one
OpenEye OEToolkits1.5.0(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C3CCC4C2C(C1(CCC(O)CC1CC2)C)CCC34C
SMILES_CANONICALCACTVS3.341C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
SMILESCACTVS3.341C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
SMILESOpenEye OEToolkits1.5.0CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
InChIInChI1.03InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
InChIKeyInChI1.03QGXBDMJGAMFCBF-BNSUEQOYSA-N

217705

PDB entries from 2024-03-27

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