Chemical Components in the PDB

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U81 : Summary

Code

U81

One-letter code

X

Molecule name

5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(4H)-one
OpenEye OEToolkits 2.0.7 5-[3-[[(4~{R})-6,8-bis(bromanyl)-3,4-dihydro-2~{H}-chromen-4-yl]amino]propylamino]-4~{H}-thieno[3,2-b]pyridin-7-one

Formula

C19 H19 Br2 N3 O2 S

Formal charge

0

Molecular weight

513.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(Br)cc(Br)cc2c1OCCC2NCCCNC3=CC(c4c(N3)ccs4)=O
SMILES CACTVS 3.385 Brc1cc(Br)c2OCC[CH](NCCCNC3=CC(=O)c4sccc4N3)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1csc2c1NC(=CC2=O)NCCCNC3CCOc4c3cc(cc4Br)Br
Canonical SMILES CACTVS 3.385 Brc1cc(Br)c2OCC[C@@H](NCCCNC3=CC(=O)c4sccc4N3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1csc2c1NC(=CC2=O)NCCCN[C@@H]3CCOc4c3cc(cc4Br)Br

IUPAC InChI

InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1

IUPAC InChI key

NNTYBKTXMKBRFA-CQSZACIVSA-N
U81

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-30

Last modified at

2021-04-16

Status

Released

Obsoleted

Not Assigned