Chemical Components in the PDB

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4MB : Summary

Code

4MB

One-letter code

X

Molecule name

4-[(METHYLSULFONYL)AMINO]BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(methylsulfonyl)amino]benzoic acid
OpenEye OEToolkits 1.5.0 4-(methylsulfonylamino)benzoic acid

Formula

C8 H9 N O4 S

Formal charge

0

Molecular weight

215.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc1ccc(cc1)C(=O)O)C
SMILES CACTVS 3.341 C[S](=O)(=O)Nc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)Nc1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)Nc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)Nc1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)

IUPAC InChI key

SROHFTOYGFCJAF-UHFFFAOYSA-N
4MB

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



4MB : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C3 C C3 N Y N 0 0.236 1.089 -0.533
2 C5 C C5 N Y N 0 2.303 -0.05 -0.11
3 N1 N N1 N N N 0 -1.759 -0.185 -0.979
4 C2 C C2 N Y N 0 -0.401 -0.14 -0.688
5 C4 C C4 N Y N 0 1.575 1.137 -0.241
6 C6 C C6 N N N 0 3.744 -0.003 0.198
7 C9 C C9 N Y N 0 1.662 -1.282 -0.272
8 C12 C C12 N N N 0 -2.589 -1.214 1.399
9 C10 C C10 N Y N 0 0.322 -1.323 -0.559
10 O7 O O7 N N N 0 4.375 -1.035 0.312
11 O8 O O8 N N N 0 4.36 1.185 0.354
12 S11 S S11 N N N 0 -2.871 0.126 0.209
13 O14 O O14 N N N 0 -4.109 -0.028 -0.47
14 O13 O O13 N N N 0 -2.441 1.38 0.722
15 H3 H H3 N N N 0 -0.327 2.005 -0.635
16 HN1 H HN1 N N N 0 -2.057 -0.398 -1.877
17 H4 H H4 N N N 0 2.067 2.09 -0.116
18 H9 H H9 N N N 0 2.221 -2.201 -0.172
19 H121 H 1H12 N N N 0 -2.657 -2.174 0.887
20 H122 H 2H12 N N N 0 -1.598 -1.106 1.84
21 H123 H 3H12 N N N 0 -3.344 -1.167 2.184
22 H10 H H10 N N N 0 -0.175 -2.274 -0.684
23 HO8 H HO8 N N N 0 5.305 1.217 0.557



4MB : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C2 C C sing 1.39 N Y
2 C3 C4 C C doub 1.37 N Y
3 C3 H3 C H sing 1.08 N N
4 C5 C4 C C sing 1.4 N Y
5 C5 C6 C C sing 1.47 N N
6 C5 C9 C C doub 1.4 N Y
7 N1 C2 N C sing 1.39 N N
8 N1 S11 N S sing 1.66 N N
9 N1 HN1 N H sing 0.97 N N
10 C2 C10 C C doub 1.39 N Y
11 C4 H4 C H sing 1.08 N N
12 C6 O7 C O doub 1.21 N N
13 C6 O8 C O sing 1.35 N N
14 C9 C10 C C sing 1.37 N Y
15 C9 H9 C H sing 1.08 N N
16 C12 S11 C S sing 1.81 N N
17 C12 H121 C H sing 1.09 N N
18 C12 H122 C H sing 1.09 N N
19 C12 H123 C H sing 1.09 N N
20 C10 H10 C H sing 1.08 N N
21 O8 HO8 O H sing 0.97 N N
22 S11 O14 S O doub 1.42 N N
23 S11 O13 S O doub 1.42 N N



4MB : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
4MB 2hds Open in New Window Bound ligand 3 1
4MB 5rsv Open in New Window Bound ligand 1 1
4MB 7ft9 Open in New Window Bound ligand 1 1
4MB 7gq7 Open in New Window Bound ligand 1 1