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- ChemComp-HAZ: 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]... -

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Basic information

EntryDatabase: PDB chemical components / ID: HAZ
NameName: 4-{4-[2-(1A,7A-dimethyl-4-oxy-octahydro-1-oxa-4-aza-cyclopropa[A]naphthalen-4-yl) -acetylamino]-phenylcarbamoyl}-butyric acid

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Chemical information

Composition
Formula: C24H33N3O6 / Number of atoms: 66 / Formula weight: 459.535 / Formal charge: 0
Others

1cf8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HAZ / Model coordinates PDB-ID: 1CF8
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(O)CCCC(=O)Nc1ccc(cc1)NC(=O)C[N+]2([O-])C3C(CCC2)(C4OC4(CC3)C)C
CACTVS 3.341C[C]12CC[CH]3[C](C)(CCC[N+]3([O-])CC(=O)Nc4ccc(NC(=O)CCCC(O)=O)cc4)[CH]1O2
OpenEye OEToolkits 1.5.0CC12CCC[N+](C1CCC3(C2O3)C)(CC(=O)Nc4ccc(cc4)NC(=O)CCCC(=O)O)[O-]

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SMILES CANONICAL

CACTVS 3.341C[C@@]12CC[C@@H]3[C@](C)(CCC[N@+]3([O-])CC(=O)Nc4ccc(NC(=O)CCCC(O)=O)cc4)[C@@H]1O2
OpenEye OEToolkits 1.5.0C[C@]12CCC[N@@+]([C@@H]1CCC3([C@H]2O3)C)(CC(=O)Nc4ccc(cc4)NC(=O)CCCC(=O)O)[O-]

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InChI

InChI 1.03InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1

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InChIKey

InChI 1.03VFIZFTGABDUGCF-UPVHCHBVSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{[4-({[(1aR,3aR,4S,7aS,7bS)-1a,7a-dimethyl-4-oxidodecahydrooxireno[f]quinolin-4-yl]acetyl}amino)phenyl]amino}-5-oxopentanoic acid

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PDB entries

Showing all 1 items

PDB-1cf8:
Convergence of catalytic antibody and terpene cyclase mechanisms: polyene cyclization directed by carbocation-pi interactions

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