Chemical Components in the PDB

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ZGM : Summary

Code

ZGM

One-letter code

X

Molecule name

(4S)-4-hydroxy-2-oxoheptanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-hydroxy-2-oxoheptanedioic acid
OpenEye OEToolkits 2.0.7 4-oxidanyl-2-oxidanylidene-heptanedioic acid

Formula

C7 H10 O6

Formal charge

0

Molecular weight

190.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CC(O)CCC(O)=O)C(=O)O
SMILES CACTVS 3.385 O[CH](CCC(O)=O)CC(=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)O)C(CC(=O)C(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H](CCC(O)=O)CC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)O)C(CC(=O)C(=O)O)O

IUPAC InChI

InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/t4-/m0/s1

IUPAC InChI key

HNOAJOYERZTSNK-BYPYZUCNSA-N
ZGM

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-20

Last modified at

2021-07-09

Status

Released

Obsoleted

Not Assigned



ZGM : 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 OAC O O1 N N N 0 -0.135 -1.4 0.976
2 CAM C C1 S N N 0 -0.179 -0.42 -0.062
3 CAF C C2 N N N 0 -1.48 0.378 0.044
4 CAK C C3 N N N 0 -2.669 -0.547 -0.223
5 CAI C C4 N N N 0 -3.95 0.239 -0.119
6 OAD O O2 N N N 0 -3.916 1.418 0.143
7 OAA O O3 N N N 0 -5.129 -0.371 -0.316
8 CAG C C5 N N N 0 1.014 0.528 0.081
9 CAL C C6 N N N 0 2.293 -0.236 -0.146
10 CAJ C C7 N N N 0 3.605 0.466 -0.061
11 OAE O O4 N N N 0 3.644 1.651 0.191
12 OAB O O5 N N N 0 4.748 -0.217 -0.263
13 H1 H H1 N N N 0 -0.171 -1.03 1.869
14 H2 H H2 N N N 0 -0.134 -0.915 -1.032
15 H3 H H3 N N N 0 -1.566 0.801 1.045
16 H4 H H4 N N N 0 -1.473 1.183 -0.691
17 H5 H H5 N N N 0 -2.582 -0.97 -1.224
18 H6 H H6 N N N 0 -2.675 -1.352 0.512
19 H7 H H7 N N N 0 -5.924 0.174 -0.238
20 H8 H H8 N N N 0 0.933 1.328 -0.655
21 H9 H H9 N N N 0 1.019 0.956 1.083
22 H12 H H12 N N N 0 5.574 0.281 -0.198
23 O10 O O10 N N Y 0 2.255 -1.417 -0.396



ZGM : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAD CAI O C doub 1.21 N N
2 CAI CAK C C sing 1.51 N N
3 CAI OAA C O sing 1.34 N N
4 CAK CAF C C sing 1.53 N N
5 OAC CAM O C sing 1.43 N N
6 CAF CAM C C sing 1.53 N N
7 CAM CAG C C sing 1.53 N N
8 OAE CAJ O C doub 1.21 N N
9 CAG CAL C C sing 1.51 N N
10 CAJ CAL C C sing 1.49 N N
11 CAJ OAB C O sing 1.35 N N
12 OAC H1 O H sing 0.97 N N
13 CAM H2 C H sing 1.09 N N
14 CAF H3 C H sing 1.09 N N
15 CAF H4 C H sing 1.09 N N
16 CAK H5 C H sing 1.09 N N
17 CAK H6 C H sing 1.09 N N
18 OAA H7 O H sing 0.97 N N
19 CAG H8 C H sing 1.09 N N
20 CAG H9 C H sing 1.09 N N
21 OAB H12 O H sing 0.97 N N
22 CAL O10 C O doub 1.21 N N



ZGM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ZGM 7mjf Open in New Window Bound ligand 6 1