Chemical Components in the PDB

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H7G : Summary

Code

H7G

One-letter code

X

Molecule name

(3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid
OpenEye OEToolkits 2.0.6 2-[3-[(3-chloranyl-2-oxidanyl-phenyl)sulfonylamino]phenyl]ethanoic acid

Formula

C14 H12 Cl N O5 S

Formal charge

0

Molecular weight

341.767 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(O)c(cc1)Cl)S(Nc2cc(CC(=O)O)ccc2)(=O)=O
SMILES CACTVS 3.385 OC(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2O)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NS(=O)(=O)c2cccc(c2O)Cl)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NS(=O)(=O)c2cccc(c2O)Cl)CC(=O)O

IUPAC InChI

InChI=1S/C14H12ClNO5S/c15-11-5-2-6-12(14(11)19)22(20,21)16-10-4-1-3-9(7-10)8-13(17)18/h1-7,16,19H,8H2,(H,17,18)

IUPAC InChI key

KIHNFFHPSDCHNU-UHFFFAOYSA-N
H7G

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2018-06-29

Status

Released

Obsoleted

Not Assigned



H7G : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C15 C C1 N Y N 0 2.37 0.839 -1.554
2 C17 C C2 N Y N 0 3.194 -1.405 -1.724
3 C20 C C3 N Y N 0 2.358 -0.589 0.371
4 C22 C C4 N Y N 0 -1.852 -0.012 0.359
5 C02 C C5 N N N 0 -4.876 -1.273 0.336
6 C04 C C6 N N N 0 -3.638 -1.552 -0.476
7 C05 C C7 N Y N 0 -2.817 -0.293 -0.589
8 C06 C C8 N Y N 0 -3.03 0.579 -1.64
9 C07 C C9 N Y N 0 -2.279 1.736 -1.747
10 C08 C C10 N Y N 0 -1.313 2.023 -0.804
11 C09 C C11 N Y N 0 -1.095 1.149 0.254
12 C14 C C12 N Y N 0 2.087 0.638 -0.217
13 C16 C C13 N Y N 0 2.923 -0.181 -2.307
14 C18 C C14 N Y N 0 2.913 -1.612 -0.386
15 N10 N N1 N N N 0 -0.123 1.439 1.214
16 O01 O O1 N N N 0 -5.071 -0.166 0.779
17 O03 O O2 N N N 0 -5.761 -2.254 0.569
18 O12 O O3 N N N 0 2.165 2.033 1.924
19 O13 O O4 N N N 0 1.184 3.029 -0.149
20 O21 O O5 N N N 0 2.082 -0.789 1.687
21 S11 S S1 N N N 0 1.384 1.938 0.74
22 CL1 CL CL1 N N N 0 3.254 -3.148 0.346
23 H1 H H1 N N N 0 2.155 1.793 -2.014
24 H2 H H2 N N N 0 3.626 -2.2 -2.314
25 H3 H H3 N N N 0 -1.689 -0.691 1.182
26 H4 H H4 N N N 0 -3.049 -2.327 0.014
27 H5 H H5 N N N 0 -3.925 -1.888 -1.472
28 H6 H H6 N N N 0 -3.786 0.357 -2.379
29 H7 H H7 N N N 0 -2.449 2.415 -2.57
30 H8 H H8 N N N 0 -0.726 2.926 -0.888
31 H9 H H9 N N N 0 3.143 -0.021 -3.352
32 H10 H H10 N N N 0 -0.33 1.348 2.157
33 H11 H H11 N N N 0 -6.54 -2.028 1.095
34 H12 H H12 N N N 0 2.811 -0.566 2.28



H7G : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O01 C02 O C doub 1.21 N N
2 O03 C02 O C sing 1.34 N N
3 C02 C04 C C sing 1.51 N N
4 C04 C05 C C sing 1.51 N N
5 C06 C05 C C doub 1.38 N Y
6 C06 C07 C C sing 1.38 N Y
7 C05 C22 C C sing 1.38 N Y
8 C07 C08 C C doub 1.38 N Y
9 C22 C09 C C doub 1.39 N Y
10 C08 C09 C C sing 1.39 N Y
11 C09 N10 C N sing 1.4 N N
12 N10 S11 N S sing 1.66 N N
13 O13 S11 O S doub 1.42 N N
14 S11 C14 S C sing 1.76 N N
15 S11 O12 S O doub 1.42 N N
16 C15 C14 C C doub 1.38 N Y
17 C15 C16 C C sing 1.38 N Y
18 C14 C20 C C sing 1.39 N Y
19 C16 C17 C C doub 1.38 N Y
20 C20 O21 C O sing 1.36 N N
21 C20 C18 C C doub 1.39 N Y
22 C17 C18 C C sing 1.38 N Y
23 C18 CL1 C CL sing 1.74 N N
24 C15 H1 C H sing 1.08 N N
25 C17 H2 C H sing 1.08 N N
26 C22 H3 C H sing 1.08 N N
27 C04 H4 C H sing 1.09 N N
28 C04 H5 C H sing 1.09 N N
29 C06 H6 C H sing 1.08 N N
30 C07 H7 C H sing 1.08 N N
31 C08 H8 C H sing 1.08 N N
32 C16 H9 C H sing 1.08 N N
33 N10 H10 N H sing 0.97 N N
34 O03 H11 O H sing 0.97 N N
35 O21 H12 O H sing 0.97 N N



H7G : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
H7G 6dpx Open in New Window Bound ligand 2 1