Chemical Components in the PDB

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0P8 : Summary

Code

0P8

One-letter code

X

Molecule name

2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one
OpenEye OEToolkits 1.7.6 2-[3-[[3,5-bis(bromanyl)-2-methoxy-phenyl]methylamino]propylamino]-1H-quinolin-4-one

Formula

C20 H21 Br2 N3 O2

Formal charge

0

Molecular weight

495.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cc(c(OC)c(Br)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
SMILES CACTVS 3.370 COc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2
SMILES OpenEye OEToolkits 1.7.6 COc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2
Canonical SMILES CACTVS 3.370 COc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2

IUPAC InChI

InChI=1S/C20H21Br2N3O2/c1-27-20-13(9-14(21)10-16(20)22)12-23-7-4-8-24-19-11-18(26)15-5-2-3-6-17(15)25-19/h2-3,5-6,9-11,23H,4,7-8,12H2,1H3,(H2,24,25,26)

IUPAC InChI key

YDCWHIAOHSUPCM-UHFFFAOYSA-N
0P8

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

2012-04-05

Last modified at

2012-09-07

Status

Released

Obsoleted

Not Assigned