Chemical Components in the PDB

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T28 : Summary

Code

T28

One-letter code

X

Molecule name

11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine

Formula

C15 H13 Br N4

Formal charge

0

Molecular weight

329.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc3cc4c2c1nc(ncc1CCCc2nc4cc3)N
SMILES CACTVS 3.370 Nc1ncc2CCCc3[nH]c4ccc(Br)cc4c3c2n1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Br)c-3c([nH]2)CCCc4c3nc(nc4)N
Canonical SMILES CACTVS 3.370 Nc1ncc2CCCc3[nH]c4ccc(Br)cc4c3c2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Br)c-3c([nH]2)CCCc4c3nc(nc4)N

IUPAC InChI

InChI=1S/C15H13BrN4/c16-9-4-5-11-10(6-9)13-12(19-11)3-1-2-8-7-18-15(17)20-14(8)13/h4-7,19H,1-3H2,(H2,17,18,20)

IUPAC InChI key

MEOWHQIIZUZBTO-UHFFFAOYSA-N
T28

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-11

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned