Chemical Components in the PDB

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1M4 : Summary

Code

1M4

One-letter code

X

Molecule name

(4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
OpenEye OEToolkits 1.7.6 (4R)-2'-azanyl-6-bromanyl-2,2,3'-trimethyl-spiro[3H-chromene-4,5'-imidazole]-4'-one

Formula

C14 H16 Br N3 O2

Formal charge

0

Molecular weight

338.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc3ccc2OC(CC1(N=C(N(C1=O)C)N)c2c3)(C)C
SMILES CACTVS 3.370 CN1C(=N[C]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N
SMILES OpenEye OEToolkits 1.7.6 CC1(CC2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C
Canonical SMILES CACTVS 3.370 CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(C[C@@]2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C

IUPAC InChI

InChI=1S/C14H16BrN3O2/c1-13(2)7-14(11(19)18(3)12(16)17-14)9-6-8(15)4-5-10(9)20-13/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m1/s1

IUPAC InChI key

GCJNGEZDKLVQNN-CQSZACIVSA-N
1M4

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-26

Last modified at

2013-04-05

Status

Released

Obsoleted

Not Assigned