Chemical Components in the PDB

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AUP : Summary

Code

AUP

One-letter code

X

Molecule name

2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2'-(2-phenyl-4,5,6,7-tetrahydro-2H-isophosphindole-1,3-diyl)dipyridine
OpenEye OEToolkits 1.5.0 2-(2-phenyl-3-pyridin-2-yl-4,5,6,7-tetrahydroisophosphindol-1-yl)pyridine

Formula

C24 H21 N2 P

Formal charge

0

Molecular weight

368.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1ccccc1c3c5c(c(c2ncccc2)p3c4ccccc4)CCCC5
SMILES CACTVS 3.341 C1CCc2c(C1)c([p](c3ccccc3)c2c4ccccn4)c5ccccn5
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)p2c(c3c(c2c4ccccn4)CCCC3)c5ccccn5
Canonical SMILES CACTVS 3.341 C1CCc2c(C1)c([p](c3ccccc3)c2c4ccccn4)c5ccccn5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)p2c(c3c(c2c4ccccn4)CCCC3)c5ccccn5

IUPAC InChI

InChI=1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2

IUPAC InChI key

GSKNNHAAFLPYHG-UHFFFAOYSA-N
AUP

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned