Chemical Components in the PDB

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3M0 : Summary

Code

3M0

One-letter code

X

Molecule name

2-azanyl-3-methyl-benzoic acid

Synonyms

3-methylanthranilate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-3-methylbenzoic acid
OpenEye OEToolkits 1.9.2 2-azanyl-3-methyl-benzoic acid

Formula

C8 H9 N O2

Formal charge

0

Molecular weight

151.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cccc(c1N)C
SMILES CACTVS 3.385 Cc1cccc(C(O)=O)c1N
SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1N)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cccc(C(O)=O)c1N
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1N)C(=O)O

IUPAC InChI

InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

IUPAC InChI key

WNAJXPYVTFYEST-UHFFFAOYSA-N
3M0

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



3M0 : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAC O O1 N N N 0 2.185 -1.329 0.104
2 CAH C C1 N N N 0 1.936 -0.144 0.011
3 OAD O O2 N N N 0 2.939 0.749 -0.098
4 CAK C C2 N Y N 0 0.537 0.317 0.011
5 CAG C C3 N Y N 0 0.247 1.684 0.029
6 CAE C C4 N Y N 0 -1.064 2.108 0.029
7 CAF C C5 N Y N 0 -2.099 1.186 0.011
8 CAI C C6 N Y N 0 -1.829 -0.167 -0.0070
9 CAA C C7 N N N 0 -2.962 -1.16 -0.026
10 CAJ C C8 N Y N 0 -0.514 -0.614 -0.013
11 NAB N N1 N N N 0 -0.24 -1.975 -0.032
12 H1 H H1 N N N 0 3.841 0.399 -0.098
13 H2 H H2 N N N 0 1.049 2.407 0.043
14 H3 H H3 N N N 0 -1.286 3.165 0.042
15 H4 H H4 N N N 0 -3.123 1.529 0.017
16 H5 H H5 N N N 0 -3.231 -1.385 -1.058
17 H6 H H6 N N N 0 -2.651 -2.076 0.477
18 H7 H H7 N N N 0 -3.825 -0.737 0.49
19 H8 H H8 N N N 0 -0.964 -2.615 -0.122
20 H9 H H9 N N N 0 0.676 -2.287 0.046



3M0 : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAI C C sing 1.51 N N
2 CAF CAI C C doub 1.38 N Y
3 CAF CAE C C sing 1.39 N Y
4 CAI CAJ C C sing 1.39 N Y
5 CAE CAG C C doub 1.38 N Y
6 CAJ NAB C N sing 1.39 N N
7 CAJ CAK C C doub 1.4 N Y
8 CAG CAK C C sing 1.4 N Y
9 CAK CAH C C sing 1.47 N N
10 CAH OAC C O doub 1.21 N N
11 CAH OAD C O sing 1.35 N N
12 OAD H1 O H sing 0.97 N N
13 CAG H2 C H sing 1.08 N N
14 CAE H3 C H sing 1.08 N N
15 CAF H4 C H sing 1.08 N N
16 CAA H5 C H sing 1.09 N N
17 CAA H6 C H sing 1.09 N N
18 CAA H7 C H sing 1.09 N N
19 NAB H8 N H sing 0.97 N N
20 NAB H9 N H sing 0.97 N N



3M0 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
3M0 4owq Open in New Window Bound ligand 2 1
3M0 5s9j Open in New Window Bound ligand 1 1