Chemical Components in the PDB

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3EB : Summary

Code

3EB

One-letter code

X

Molecule name

3-(2-CARBOXYETHYL)BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-carboxyethyl)benzoic acid
OpenEye OEToolkits 1.7.6 3-(3-hydroxy-3-oxopropyl)benzoic acid

Formula

C10 H10 O4

Formal charge

0

Molecular weight

194.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cccc(c1)CCC(=O)O
SMILES CACTVS 3.370 OC(=O)CCc1cccc(c1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(=O)O)CCC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CCc1cccc(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(=O)O)CCC(=O)O

IUPAC InChI

InChI=1S/C10H10O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)(H,13,14)

IUPAC InChI key

XUOCLOJWCPUKCS-UHFFFAOYSA-N
3EB

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-28

Last modified at

2014-04-29

Status

Released

Obsoleted

Not Assigned



3EB : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 -3.776 0.421 0.155
2 O O O N N N 0 -4.644 0.775 1.115
3 CA C CA N N N 0 -2.36 0.054 0.517
4 OAB O OAB N N N 0 2.887 2.155 -0.228
5 OAD O OAD N N N 0 4.43 0.667 0.351
6 CAE C CAE N Y N 0 0.149 -1.987 -0.1
7 CAF C CAF N Y N 0 1.447 -2.333 0.233
8 CAG C CAG N Y N 0 -0.17 -0.674 -0.391
9 CAH C CAH N Y N 0 2.432 -1.367 0.277
10 CAL C CAL N N N 0 3.165 1.0 0.028
11 CAM C CAM N Y N 0 0.804 0.302 -0.352
12 CAN C CAN N Y N 0 2.116 -0.039 -0.016
13 OXT O OXT N N N 0 -4.132 0.391 -1.0
14 C2 C C2 N N N 0 -1.587 -0.307 -0.753
15 H H H N N N 0 -5.542 1.001 0.835
16 HA1C H HA1C N N N 0 -1.88 0.901 1.006
17 HA2C H HA2C N N N 0 -2.368 -0.801 1.193
18 H21C H H21C N N N 0 -2.067 -1.154 -1.243
19 H22C H H22C N N N 0 -1.579 0.548 -1.429
20 HAD H HAD N N N 0 5.081 1.381 0.367
21 HAE H HAE N N N 0 -0.616 -2.748 -0.137
22 HAF H HAF N N N 0 1.69 -3.361 0.46
23 HAH H HAH N N N 0 3.444 -1.638 0.538
24 HAM H HAM N N N 0 0.553 1.327 -0.58



3EB : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C O C O sing 1.34 N N
2 C CA C C sing 1.51 N N
3 C OXT C O doub 1.21 N N
4 CA C2 C C sing 1.53 N N
5 OAB CAL O C doub 1.22 N N
6 OAD CAL O C sing 1.35 N N
7 CAE CAF C C sing 1.38 N Y
8 CAE CAG C C doub 1.38 N Y
9 CAF CAH C C doub 1.38 N Y
10 CAG CAM C C sing 1.38 N Y
11 CAG C2 C C sing 1.51 N N
12 CAH CAN C C sing 1.4 N Y
13 CAL CAN C C sing 1.48 N N
14 CAM CAN C C doub 1.4 N Y
15 O H O H sing 0.97 N N
16 CA HA1C C H sing 1.09 N N
17 CA HA2C C H sing 1.09 N N
18 C2 H21C C H sing 1.09 N N
19 C2 H22C C H sing 1.09 N N
20 OAD HAD O H sing 0.97 N N
21 CAE HAE C H sing 1.08 N N
22 CAF HAF C H sing 1.08 N N
23 CAH HAH C H sing 1.08 N N
24 CAM HAM C H sing 1.08 N N



3EB : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
3EB 4bps Open in New Window Bound ligand 1 1
3EB 5ag3 Open in New Window Bound ligand 2 1