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- ChemComp-CBO: CARBENOXOLONE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CBO
NameName: carbenoxolone

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Chemical information

Composition
Formula: C34H50O7 / Number of atoms: 91 / Formula weight: 570.757 / Formal charge: 0
Others

1hdc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CBO / Model coordinates PDB-ID: 1HDC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)CCC(=O)OC4CCC3(C5C(=O)C=C2C1CC(C(=O)O)(C)CCC1(C)CCC2(C5(CCC3C4(C)C)C)C)C
CACTVS 3.341CC1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)CCC(=O)O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C

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InChI

InChI 1.03InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1

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InChIKey

InChI 1.03OBZHEBDUNPOCJG-WBXJDKIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3beta,5beta,10alpha,14beta)-3-[(3-carboxypropanoyl)oxy]-11-oxoolean-12-en-29-oic acid
OpenEye OEToolkits 1.5.0(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(4-hydroxy-4-oxo-butanoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

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PDB entries

Showing all 5 items

PDB-1hdc:
MECHANISM OF INHIBITION OF 3ALPHA,20BETA-HYDROXYSTEROID DEHYDROGENASE BY A LICORICE-DERIVED STEROIDAL INHIBITOR

PDB-2bel:
Structure of human 11-beta-hydroxysteroid dehydrogenase in complex with NADP and carbenoxolone

PDB-6wbi:
Cryo-EM structure of human Pannexin 1 channel with its C-terminal tail cleaved by caspase-7, in complex with CBX

PDB-6wbl:
Cryo-EM structure of human Pannexin 1 channel with deletion of N-terminal helix and C-terminal tail, in complex with CBX

PDB-7byi:
Structure of SHMT2 in complex with CBX

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