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- ChemComp-YXM: N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphen... -

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Basic information

EntryDatabase: PDB chemical components / ID: YXM
NameName: N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide

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Chemical information

Composition
Formula: C32H35N2O5P / Number of atoms: 75 / Formula weight: 558.604 / Formal charge: 0
Others

7md7

Type: non-polymer / PDB classification: HETAIN / Three letter code: YXM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MD7
History
Create componentApr 5, 2021
Initial releaseApr 21, 2021
External linksUniChem / ChemSpider / 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 12.01[O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O)CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1
CACTVS 3.385OC[CH](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)[CH](O)c4ccc(cc4)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)P(CCCCC(=O)NC(CO)C(c2ccc(cc2)[N+](=O)[O-])O)(c3ccccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)[C@H](O)c4ccc(cc4)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)P(CCCCC(=O)N[C@H](CO)[C@@H](c2ccc(cc2)[N+](=O)[O-])O)(c3ccccc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C32H35N2O5P/c35-24-30(32(37)25-19-21-26(22-20-25)34(38)39)33-31(36)18-10-11-23-40(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-9,12-17,19-22,30,32,35,37,40H,10-11,18,23-24H2,(H,33,36)/t30-,32-/m1/s1

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InChIKey

InChI 1.03QTBIPHCDEMVXOU-XLJNKUFUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{R},2~{R})-1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]-5-(triphenyl-$l^{5}-phosphanyl)pentanamide

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PDB entries

Showing all 1 items

PDB-7md7:
Crystal structure of the Thermus thermophilus 70S ribosome in complex with triphenylphosphonium analog of chloramphenicol CAM-C4-TPP and protein Y (YfiA) at 2.80A resolution

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