Chemical Components in the PDB

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1XF : Summary

Code

1XF

One-letter code

X

Molecule name

2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid
OpenEye OEToolkits 1.7.6 2-(2-aminocarbonylsulfanylethanoylamino)benzoic acid

Formula

C10 H10 N2 O4 S

Formal charge

0

Molecular weight

254.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1C(=O)O)CSC(=O)N
SMILES CACTVS 3.385 NC(=O)SCC(=O)Nc1ccccc1C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)SCC(=O)Nc1ccccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N

IUPAC InChI

InChI=1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)

IUPAC InChI key

NWUAPELPCMQTDN-UHFFFAOYSA-N
1XF

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-25

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned



1XF : 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 C01 C C01 N Y N 0 -4.205 1.722 -0.151
2 C02 C C02 N Y N 0 -3.077 2.462 0.164
3 C03 C C03 N Y N 0 -1.87 1.834 0.394
4 C04 C C04 N Y N 0 -1.779 0.451 0.311
5 C05 C C05 N Y N 0 -2.92 -0.303 -0.008
6 C06 C C06 N Y N 0 -4.136 0.348 -0.233
7 C07 C C07 N N N 0 -2.836 -1.771 -0.101
8 O08 O O08 N N N 0 -3.908 -2.483 -0.503
9 O09 O O09 N N N 0 -1.802 -2.34 0.186
10 N10 N N10 N N N 0 -0.561 -0.185 0.537
11 C11 C C11 N N N 0 0.588 0.4 0.146
12 O12 O O12 N N N 0 0.568 1.516 -0.329
13 C13 C C13 N N N 0 1.896 -0.331 0.298
14 S14 S S14 N N N 0 3.245 0.711 -0.313
15 C15 C C15 N N N 0 4.614 -0.359 -0.023
16 O16 O O16 N N N 0 4.434 -1.457 0.468
17 N17 N N17 N N N 0 5.86 0.039 -0.346
18 H1 H H1 N N N 0 -5.145 2.224 -0.33
19 H2 H H2 N N N 0 -3.143 3.538 0.23
20 H3 H H3 N N N 0 -0.996 2.418 0.639
21 H4 H H4 N N N 0 -5.018 -0.224 -0.479
22 H5 H H5 N N N 0 -3.805 -3.443 -0.548
23 H6 H H6 N N N 0 -0.54 -1.05 0.976
24 H7 H H7 N N N 0 2.063 -0.562 1.35
25 H8 H H8 N N N 0 1.864 -1.257 -0.276
26 H9 H H9 N N N 0 6.004 0.914 -0.738
27 H10 H H10 N N N 0 6.614 -0.551 -0.186



1XF : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N17 C15 N C sing 1.35 N N
2 O16 C15 O C doub 1.22 N N
3 C15 S14 C S sing 1.76 N N
4 S14 C13 S C sing 1.81 N N
5 C13 C11 C C sing 1.51 N N
6 O09 C07 O C doub 1.21 N N
7 C11 O12 C O doub 1.21 N N
8 C11 N10 C N sing 1.35 N N
9 N10 C04 N C sing 1.39 N N
10 C07 C05 C C sing 1.47 N N
11 C07 O08 C O sing 1.35 N N
12 C04 C05 C C doub 1.4 N Y
13 C04 C03 C C sing 1.39 N Y
14 C05 C06 C C sing 1.4 N Y
15 C03 C02 C C doub 1.38 N Y
16 C06 C01 C C doub 1.38 N Y
17 C02 C01 C C sing 1.39 N Y
18 C01 H1 C H sing 1.08 N N
19 C02 H2 C H sing 1.08 N N
20 C03 H3 C H sing 1.08 N N
21 C06 H4 C H sing 1.08 N N
22 O08 H5 O H sing 0.97 N N
23 N10 H6 N H sing 0.97 N N
24 C13 H7 C H sing 1.09 N N
25 C13 H8 C H sing 1.09 N N
26 N17 H9 N H sing 0.97 N N
27 N17 H10 N H sing 0.97 N N



1XF : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
1XF 5j94 Open in New Window Bound ligand 1 1
1XF 6ash Open in New Window Bound ligand 3 1