Chemical Components in the PDB

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0GY : Summary

Code

0GY

One-letter code

X

Molecule name

(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
OpenEye OEToolkits 1.7.6 (1E,3Z)-4-oxidanylbuta-1,3-diene-1,2,4-tricarboxylic acid

Formula

C7 H6 O7

Formal charge

0

Molecular weight

202.118 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(\O)=C\C(\C(=O)O)=C/C(=O)O
SMILES CACTVS 3.370 OC(=O)C=C(C=C(O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(=C(C=C(C(=O)O)O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)\C=C(/C=C(O)/C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(=C(\C=C(\C(=O)O)/O)/C(=O)O)\C(=O)O

IUPAC InChI

InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-

IUPAC InChI key

QWLUKZXOQAQUFQ-NAOWAUKJSA-N
0GY

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-13

Last modified at

2012-01-20

Status

Released

Obsoleted

Not Assigned



0GY : 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 C2 C C2 N N N 0 -2.013 -1.643 0.051
2 C3 C C3 N N N 0 -2.113 -0.18 -0.0060
3 C4 C C4 N N N 0 -1.004 0.57 -0.267
4 C4A C C4A N N N 0 -1.079 2.049 -0.206
5 C5 C C5 N N N 0 0.26 -0.086 -0.608
6 C6 C C6 N N N 0 1.321 0.01 0.231
7 C6A C C6A N N N 0 2.626 -0.55 -0.165
8 H1 H H1 N N N 0 -3.065 0.303 0.158
9 H2 H H2 N N N 0 0.346 -0.647 -1.527
10 H3 H H3 N N N 0 4.516 -0.836 0.365
11 H4 H H4 N N N 0 1.993 0.641 1.96
12 H5 H H5 N N N 0 -0.062 3.748 -0.319
13 H6 H H6 N N N 0 -2.971 -3.339 0.432
14 O1 O O1 N N N 0 -0.965 -2.192 -0.227
15 O2 O O2 N N N 0 -3.086 -2.379 0.408
16 O4A O O4A N N N 0 0.037 2.787 -0.367
17 O4B O O4B N N N 0 -2.145 2.596 -0.011
18 O6 O O6 N N N 0 1.182 0.621 1.433
19 O6A O O6A N N N 0 2.751 -1.098 -1.242
20 O6B O O6B N N N 0 3.681 -0.454 0.668



0GY : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O6A C6A O C doub 1.214849 N N
2 O4B C4A O C doub 1.2139151 N N
3 C6A O6B C O sing 1.3476387 N N
4 C6A C6 C C sing 1.4742595 N N
5 C6 O6 C O sing 1.3555243 N N
6 C6 C5 C C doub 1.356045 Z N
7 C4A O4A C O sing 1.3475982 N N
8 C4A C4 C C sing 1.4821562 N N
9 C5 C4 C C sing 1.4643472 N N
10 C4 C3 C C doub 1.3640022 E N
11 C3 C2 C C sing 1.4675211 N N
12 O1 C2 O C doub 1.2153144 N N
13 C2 O2 C O sing 1.3492494 N N
14 C3 H1 C H sing 1.0800412 N N
15 C5 H2 C H sing 1.0801287 N N
16 O6B H3 O H sing 0.96693224 N N
17 O6 H4 O H sing 0.9673934 N N
18 O4A H5 O H sing 0.96727765 N N
19 O2 H6 O H sing 0.9671613 N N



0GY : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
0GY 4di8 Open in New Window Bound ligand 2 1
0GY 4di9 Open in New Window Bound ligand 1 1