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- ChemComp-D3A: (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a... -

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Basic information

EntryDatabase: PDB chemical components / ID: D3A
NameName: (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic
Synonyms: 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acet

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Chemical information

Composition
Formula: C29H31ClN2O6 / Number of atoms: 69 / Formula weight: 539.019 / Formal charge: 0
Others

3v66

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D3A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V66
History
Create componentJan 11, 2012
Initial releaseDec 14, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / PubChem / 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 12.01O=C(O)CC5CCN(C(=O)CC3OC(c1cc(Cl)ccc1n2cccc23)c4cccc(OC)c4OC)CC5
CACTVS 3.370COc1cccc([CH]2O[CH](CC(=O)N3CC[CH](CC3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC
OpenEye OEToolkits 1.7.6COc1cccc(c1OC)C2c3cc(ccc3-n4cccc4C(O2)CC(=O)N5CCC(CC5)CC(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.370COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](CC3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC
OpenEye OEToolkits 1.7.6COc1cccc(c1OC)[C@@H]2c3cc(ccc3-n4cccc4[C@H](O2)CC(=O)N5CCC(CC5)CC(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C29H31ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3-9,12,16,18,25,28H,10-11,13-15,17H2,1-2H3,(H,34,35)/t25-,28-/m1/s1

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InChIKey

InChI 1.03MSSQOQPKGAMUSY-LEAFIULHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid
OpenEye OEToolkits 1.7.62-[1-[2-[(4R,6S)-8-chloranyl-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethanoyl]piperidin-4-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3v66:
HUMAN SQUALENE SYNTHASE IN COMPLEX WITH 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acetic acid

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