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- ChemComp-IN0: N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: IN0
NameName: N-{2-[trans-7-chloro-1-(2,2-dimethyl-propyl) -5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-benzo[E]
Synonyms: CP-320473

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Chemical information

Composition
Formula: C30H31ClN2O7 / Number of atoms: 71 / Formula weight: 567.029 / Formal charge: 0
Others

1ezf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IN0 / Model coordinates PDB-ID: 1EZF
History
Create componentMay 24, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / 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)CC(C(=O)O)NC(=O)CC1OC(c2cc(Cl)ccc2N(C1=O)CC(C)(C)C)c4c3ccccc3ccc4
CACTVS 3.341CC(C)(C)CN1C(=O)[CH](CC(=O)N[CH](CC(O)=O)C(O)=O)O[CH](c2cccc3ccccc23)c4cc(Cl)ccc14
OpenEye OEToolkits 1.5.0CC(C)(C)CN1c2ccc(cc2C(OC(C1=O)CC(=O)NC(CC(=O)O)C(=O)O)c3cccc4c3cccc4)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)CN1C(=O)[C@@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)O[C@H](c2cccc3ccccc23)c4cc(Cl)ccc14
OpenEye OEToolkits 1.5.0CC(C)(C)CN1c2ccc(cc2[C@H](O[C@@H](C1=O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3cccc4c3cccc4)Cl

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InChI

InChI 1.03InChI=1S/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/t22-,24+,27+/m0/s1

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InChIKey

InChI 1.03GXDQAFKUUPODFF-CAKYRVLISA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid
OpenEye OEToolkits 1.5.0(2S)-2-[2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]ethanoylamino]butanedioic acid

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PDB entries

Showing all 1 items

PDB-1ezf:
CRYSTAL STRUCTURE OF HUMAN SQUALENE SYNTHASE

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