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4OA : Summary
Code
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4OA
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One-letter code
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X
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Molecule name
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(3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid
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Systematic names
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Formula
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C24 H40 O3
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Formal charge
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0
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Molecular weight
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376.573 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)CCC(C4C3(C(C2C(C1(CCC(O)CC1CC2)C)CC3)CC4)C)C |
SMILES
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CACTVS |
3.341 |
C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C |
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IUPAC InChI | InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 |
IUPAC InChI key | SMEROWZSTRWXGI-HVATVPOCSA-N |
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wwPDB Information |
Atom count
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67 (27 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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2008-12-01
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Last modified at
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2021-03-01
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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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