Chemical Components in the PDB

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3M2 : Summary

Code

3M2

One-letter code

X

Molecule name

(5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 1.7.0 (5Z)-2-azanyl-5-[(3,5-dibromo-4-hydroxy-phenyl)methylidene]-1-methyl-imidazol-4-one

Formula

C11 H9 Br2 N3 O2

Formal charge

0

Molecular weight

375.016 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C\2N=C(N)N(C/2=C/c1cc(Br)c(O)c(Br)c1)C
SMILES CACTVS 3.370 CN1C(=NC(=O)C1=Cc2cc(Br)c(O)c(Br)c2)N
SMILES OpenEye OEToolkits 1.7.0 CN1C(=Cc2cc(c(c(c2)Br)O)Br)C(=O)N=C1N
Canonical SMILES CACTVS 3.370 CN1C(=NC(=O)/C1=C/c2cc(Br)c(O)c(Br)c2)N
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1/C(=C\c2cc(c(c(c2)Br)O)Br)/C(=O)N=C1N

IUPAC InChI

InChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4-

IUPAC InChI key

XBSUMZSVMPLGBU-YWEYNIOJSA-N
3M2

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-07

Last modified at

2011-08-19

Status

Released

Obsoleted

Not Assigned



3M2 : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 -1.81 -0.516 1.509
2 NAB N NAB N N N 0 -4.657 -0.393 2.457
3 OAC O OAC N N N 0 -4.932 0.612 -2.044
4 OAD O OAD N N N 0 3.264 -0.056 0.447
5 BRAE BR BRAE N N N 0 2.295 2.822 0.21
6 BRAF BR BRAF N N N 0 2.163 -2.852 -0.056
7 CAG C CAG N N N 0 -1.977 0.157 -1.511
8 CAH C CAH N Y N 0 0.08 1.284 -0.686
9 CAI C CAI N Y N 0 0.026 -1.136 -0.804
10 NAJ N NAJ N N N 0 -5.116 0.149 0.192
11 CAK C CAK N Y N 0 1.993 -0.005 -0.026
12 CAL C CAL N Y N 0 -0.604 0.101 -0.993
13 CAM C CAM N Y N 0 1.37 1.226 -0.206
14 CAN C CAN N Y N 0 1.314 -1.183 -0.318
15 CAO C CAO N N N 0 -4.282 -0.156 1.163
16 CAP C CAP N N N 0 -4.452 0.322 -0.96
17 CAQ C CAQ N N N 0 -3.028 0.093 -0.655
18 NAR N NAR N N N 0 -3.0 -0.206 0.712
19 HAA H HAA N N N 0 -2.102 -1.086 2.391
20 HAAA H HAAA N N N 0 -1.114 -1.104 0.911
21 HAAB H HAAB N N N 0 -1.329 0.412 1.819
22 HNAB H HNAB N N N 0 -5.592 -0.34 2.709
23 HNAA H HNAA N N N 0 -3.987 -0.614 3.123
24 HOAD H HOAD N N N 0 3.324 -0.107 1.411
25 HAG H HAG N N N 0 -2.15 0.25 -2.573
26 HAH H HAH N N N 0 -0.401 2.24 -0.83
27 HAI H HAI N N N 0 -0.498 -2.051 -1.04



3M2 : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA NAR C N sing 1.47 N N
2 CAA HAA C H sing 1.09 N N
3 CAA HAAA C H sing 1.09 N N
4 CAA HAAB C H sing 1.09 N N
5 NAB CAO N C sing 1.37 N N
6 NAB HNAB N H sing 0.97 N N
7 NAB HNAA N H sing 0.97 N N
8 CAP OAC C O doub 1.22 N N
9 OAD CAK O C sing 1.36 N N
10 OAD HOAD O H sing 0.97 N N
11 BRAE CAM BR C sing 1.89 Z N
12 CAN BRAF C BR sing 1.89 N N
13 CAL CAG C C sing 1.47 N N
14 CAG CAQ C C doub 1.36 N N
15 CAG HAG C H sing 1.08 N N
16 CAM CAH C C doub 1.38 N Y
17 CAH CAL C C sing 1.4 N Y
18 CAH HAH C H sing 1.08 N N
19 CAN CAI C C sing 1.38 N Y
20 CAI CAL C C doub 1.4 N Y
21 CAI HAI C H sing 1.08 N N
22 CAO NAJ C N doub 1.32 N N
23 CAP NAJ C N sing 1.34 N N
24 CAK CAM C C sing 1.39 N Y
25 CAK CAN C C doub 1.39 N Y
26 NAR CAO N C sing 1.36 N N
27 CAQ CAP C C sing 1.47 N N
28 NAR CAQ N C sing 1.4 N N



3M2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3M2 3p3s Open in New Window Bound ligand 4 1