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- ChemComp-SXJ: (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SXJ
NameName: (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid

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Chemical information

Composition
Formula: C31H43NO4 / Number of atoms: 79 / Formula weight: 493.677 / Formal charge: 0
Others

4cxt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SXJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CXT
History
Create componentApr 9, 2014
Initial releaseJun 18, 2014
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C
CACTVS 3.385CC1(C)CC[C]2(CC[C]3(C)[CH]([CH]2C1)C(=O)C=C4[C]5(C)CC(=C(O)C(C)(C)[CH]5CC[C]34C)C#N)C(O)=O
OpenEye OEToolkits 1.7.6CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(CC(=C(C5(C)C)O)C#N)C)C)C)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)CC(=C(O)C(C)(C)[C@@H]5CC[C@@]34C)C#N)C(O)=O
OpenEye OEToolkits 1.7.6C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(CC(=C(C5(C)C)O)C#N)C)C)(C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1

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InChIKey

InChI 1.03YTXFWWUYCLBPKV-UQMAOPSPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
OpenEye OEToolkits 1.7.6(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-14-oxidanylidene-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4cxt:
BTB domain of KEAP1 in complex with CDDO

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