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- ChemComp-C9X: 2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: C9X
NameName: 2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

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Chemical information

Composition
Formula: C34H38N3O7P / Number of atoms: 83 / Formula weight: 631.655 / Formal charge: 0
Others

6juh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C9X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JUH
History
Create componentApr 23, 2019
Initial releaseNov 6, 2019
External linksUniChem / ChemSpider / ChEBI / GtoPharmacology / 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

CACTVS 3.385CC1=C([CH](c2cccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.6CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)c3cccc(c3)[N+](=O)[O-])C(=O)OCCN(Cc4ccccc4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385CC1=C([C@@H](c2cccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.6CC1=C([C@H](C(=C(N1)C)P2(=O)OCC(CO2)(C)C)c3cccc(c3)[N+](=O)[O-])C(=O)OCCN(Cc4ccccc4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3/t31-/m1/s1

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InChIKey

InChI 1.03NSVFSAJIGAJDMR-WJOKGBTCSA-N

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PDB entries

Showing all 1 items

PDB-6juh:
structure of CavAb in complex with efonidipine

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