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C9X : Summary
Code
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C9X
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One-letter code
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X
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Molecule name
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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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Systematic names
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Formula
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C34 H38 N3 O7 P
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Formal charge
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0
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Molecular weight
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631.655 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC1=C([CH](c2cccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)c3cccc(c3)[N+](=O)[O-])C(=O)OCCN(Cc4ccccc4)c5ccccc5 |
Canonical SMILES
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CACTVS |
3.385 |
CC1=C([C@@H](c2cccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=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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IUPAC InChI | InChI=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 |
IUPAC InChI key | NSVFSAJIGAJDMR-WJOKGBTCSA-N |
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wwPDB Information |
Atom count
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83 (45 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2019-04-23
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Last modified at
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2019-11-01
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Status
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Released
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Obsoleted
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Not Assigned
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