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- ChemComp-SXC: bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[... -

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Basic information

EntryDatabase: PDB chemical components / ID: SXC
NameName: bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+)
Synonyms: ethyl 4-nitrophenyl P-[3-(4-(bromopallado)-1,3-bis[(methylthio)methyl]-phenyl)propyl]phosphonate

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Chemical information

Composition
Formula: C21H27BrNO5PPdS2 / Number of atoms: 59 / Formula weight: 654.871 / Formal charge: 2
Others

3esc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SXC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ESC
History
Create componentOct 8, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04[O-][N+](=O)c4ccc(OP(=O)(OCC)CCCc1cc2c3c(c1)C[S+](C)[Pd]3(Br)[S+](C2)C)cc4
CACTVS 3.341CCO[P](=O)(CCCc1cc2C[S+](C)[Pd]3(Br)[S+](C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCOP(=O)(CCCc1cc2c3c(c1)C[S+]([Pd]3([S+](C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341CCO[P@](=O)(CCCc1cc2C[S@@+](C)[Pd@@]3(Br)[S@+](C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCO[P@](=O)(CCCc1cc2c3c(c1)C[S@+]([Pd]3([S@@+](C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C21H27NO5PS2.BrH.Pd/c1-4-26-28(25,27-21-9-7-20(8-10-21)22(23)24)11-5-6-17-12-18(15-29-2)14-19(13-17)16-30-3;;/h7-10,12-13H,4-6,11,15-16H2,1-3H3;1H;/q;;+3/p-1/t28-;;/m1../s1

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InChIKey

InChI 1.03UQJAYMPWLMSAFV-QDSLRZTOSA-M

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PDB entries

Showing all 2 items

PDB-3esc:
cut-2a; NCN-Pt-Pincer-Cutinase Hybrid

PDB-3esd:
cut-2b; NCN-Pt-Pincer-Cutinase Hybrid

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