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TOK : Summary
Code
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TOK
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One-letter code
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X
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Molecule name
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(3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol
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Systematic names
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Formula
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C26 H32 N2 O
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Formal charge
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0
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Molecular weight
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388.545 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n2c1ccccc1n(c2)C4=CCC5C6CC=C3CC(O)CCC3(C)C6CCC45C |
SMILES
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CACTVS |
3.370 |
C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4n5cnc6ccccc56 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CC12CCC(CC1=CCC3C2CCC4(C3CC=C4n5cnc6c5cccc6)C)O |
Canonical SMILES
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CACTVS |
3.370 |
C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4n5cnc6ccccc56 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4n5cnc6c5cccc6)C)O |
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IUPAC InChI | InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 |
IUPAC InChI key | PAFKTGFSEFKSQG-PAASFTFBSA-N |
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wwPDB Information |
Atom count
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61 (29 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2011-08-08
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Last modified at
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2012-01-20
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Status
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Released
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Obsoleted
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Not Assigned
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