Chemical Components in the PDB

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2UB : Summary

Code

2UB

One-letter code

X

Molecule name

(Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-(4-chlorophenyl)-2-sulfanylprop-2-enoic acid
OpenEye OEToolkits 1.9.2 (E)-3-(4-chlorophenyl)-2-sulfanyl-prop-2-enoic acid

Formula

C9 H7 Cl O2 S

Formal charge

0

Molecular weight

214.669 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(\C=C(\S)C(=O)O)cc1
SMILES CACTVS 3.385 OC(=O)C(S)=Cc1ccc(Cl)cc1
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C=C(C(=O)O)S)Cl
Canonical SMILES CACTVS 3.385 OC(=O)\C(S)=C/c1ccc(Cl)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1/C=C(\C(=O)O)/S)Cl

IUPAC InChI

InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+

IUPAC InChI key

VYZXSVKKNPHGGV-VMPITWQZSA-N
2UB

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-07

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



2UB : 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 OAL O O1 N N N 0 0.82 1.354 -0.665
2 CAJ C C1 N N N 0 1.96 1.08 -0.343
3 OAM O O2 N N N 0 2.897 2.048 -0.292
4 CAI C C2 N N N 0 2.315 -0.305 -0.002
5 SAK S S1 N N N 0 3.998 -0.737 0.286
6 CAG C C3 N N N 0 1.348 -1.248 0.09
7 CAE C C4 N Y N 0 -0.069 -0.853 0.086
8 CAD C C5 N Y N 0 -0.995 -1.564 -0.684
9 CAC C C6 N Y N 0 -2.321 -1.187 -0.682
10 CAB C C7 N Y N 0 -2.737 -0.107 0.079
11 CL CL CL1 N N N 0 -4.409 0.36 0.075
12 CAA C C8 N Y N 0 -1.825 0.602 0.844
13 CAF C C9 N Y N 0 -0.497 0.233 0.857
14 H1 H H1 N N N 0 2.615 2.944 -0.521
15 H2 H H2 N N N 0 1.617 -2.292 0.165
16 H4 H H4 N N N 0 -0.673 -2.406 -1.278
17 H5 H H5 N N N 0 -3.038 -1.735 -1.276
18 H6 H H6 N N N 0 -2.156 1.443 1.435
19 H7 H H7 N N N 0 0.213 0.787 1.454
20 H8 H H8 N N N 0 3.93 -2.052 0.563



2UB : 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 CL CAB CL C sing 1.74 N N
2 CAA CAB C C doub 1.39 N Y
3 CAA CAF C C sing 1.38 N Y
4 CAB CAC C C sing 1.39 N Y
5 CAF CAE C C doub 1.4 N Y
6 CAC CAD C C doub 1.38 N Y
7 CAE CAD C C sing 1.4 N Y
8 CAE CAG C C sing 1.47 N N
9 CAG CAI C C doub 1.35 E N
10 OAL CAJ O C doub 1.22 N N
11 CAI CAJ C C sing 1.47 N N
12 CAI SAK C S sing 1.76 N N
13 CAJ OAM C O sing 1.35 N N
14 OAM H1 O H sing 0.97 N N
15 CAG H2 C H sing 1.08 N N
16 CAD H4 C H sing 1.08 N N
17 CAC H5 C H sing 1.08 N N
18 CAA H6 C H sing 1.08 N N
19 CAF H7 C H sing 1.08 N N
20 SAK H8 S H sing 1.35 N N



2UB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2UB 4phk Open in New Window Bound ligand 2 1