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- ChemComp-QBO: (4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QBO
NameName: (4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid

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Chemical information

Composition
Formula: C24H38N4O3 / Number of atoms: 69 / Formula weight: 430.584 / Formal charge: 0
Others

8bbs

Type: non-polymer / PDB classification: HETAIN / Three letter code: QBO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BBS
History
Create componentOct 24, 2022
Initial releaseMar 8, 2023
Modify formulaMay 15, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3Cc5nnnn5[C]12C
OpenEye OEToolkits 2.0.7CC(CCC(=O)O)C1CCC2C1(n3c(nnn3)CC4C2CCC5C4(CCC(C5)O)C)C

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SMILES CANONICAL

CACTVS 3.385C[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]3Cc5nnnn5[C@]12C
OpenEye OEToolkits 2.0.7C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(n3c(nnn3)C[C@H]4[C@H]2CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C

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InChI

InChI 1.06InChI=1S/C24H38N4O3/c1-14(4-9-22(30)31)18-7-8-19-17-6-5-15-12-16(29)10-11-23(15,2)20(17)13-21-25-26-27-28(21)24(18,19)3/h14-20,29H,4-13H2,1-3H3,(H,30,31)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1

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InChIKey

InChI 1.06MIQKAEOABWRKCI-VPUMZWJWSA-N

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PDB entries

Showing all 1 items

PDB-8bbs:
Structure of AKR1C3 in complex with a bile acid fused tetrazole inhibitor

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