Chemical Components in the PDB

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QRH : Summary

Code

QRH

One-letter code

X

Molecule name

(2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide

Formula

C36 H38 N O3 P

Formal charge

0

Molecular weight

563.666 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCCCCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)C=CC=Cc4ccc5OCOc5c4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)P(CCCCCCNC(=O)C=CC=Cc2ccc3c(c2)OCO3)(c4ccccc4)c5ccccc5
Canonical SMILES CACTVS 3.385 O=C(NCCCCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)/C=C/C=C/c4ccc5OCOc5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)P(CCCCCCNC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)(c4ccccc4)c5ccccc5

IUPAC InChI

InChI=1S/C36H38NO3P/c38-36(23-13-12-16-30-24-25-34-35(28-30)40-29-39-34)37-26-14-1-2-15-27-41(31-17-6-3-7-18-31,32-19-8-4-9-20-32)33-21-10-5-11-22-33/h3-13,16-25,28,41H,1-2,14-15,26-27,29H2,(H,37,38)/b16-12+,23-13+

IUPAC InChI key

XYBUESNIYRZZQB-XSDFDVSCSA-N
QRH

wwPDB Information

Atom count

79 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-29

Last modified at

2021-06-04

Status

Released

Obsoleted

Not Assigned