Chemical Components in the PDB

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HJ7 : Summary

Code

HJ7

One-letter code

X

Molecule name

(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
OpenEye OEToolkits 2.0.6 (~{Z})-4-oxidanylidenebut-2-ene-1,2,4-tricarboxylic acid

Formula

C7 H6 O7

Formal charge

0

Molecular weight

202.118 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(\C=C(\CC(O)=O)C(O)=O)(=O)C(O)=O
SMILES CACTVS 3.385 OC(=O)CC(=CC(=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C(C(=CC(=O)C(=O)O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CC(=C/C(=O)C(O)=O)/C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C(/C(=C/C(=O)C(=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/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1-

IUPAC InChI key

POTZSFVTPSBXLW-IWQZZHSRSA-N
HJ7

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

2018-07-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



HJ7 : 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 C02 C C1 N N N 0 1.672 -0.023 0.07
2 C03 C C2 N N N 0 2.951 -0.791 0.063
3 C06 C C3 N N N 0 0.448 -0.627 -0.48
4 C07 C C4 N N N 0 -0.672 0.112 -0.601
5 C08 C C5 N N N 0 -0.641 1.554 -0.293
6 C11 C C6 N N N 0 -1.957 -0.536 -1.05
7 C12 C C7 N N N 0 -2.773 -0.922 0.157
8 O01 O O1 N N N 0 1.64 1.098 0.534
9 O04 O O2 N N N 0 4.07 -0.239 0.567
10 O05 O O3 N N N 0 2.982 -1.914 -0.396
11 O09 O O4 N N N 0 -1.505 2.072 0.602
12 O10 O O5 N N N 0 0.163 2.276 -0.848
13 O13 O O6 N N N 0 -3.965 -1.518 -0.002
14 O14 O O7 N N N 0 -2.354 -0.695 1.267
15 H061 H H1 N N N 0 0.448 -1.663 -0.786
16 H112 H H2 N N N 0 -2.523 0.167 -1.661
17 H111 H H3 N N N 0 -1.729 -1.427 -1.635
18 H1 H H4 N N N 0 4.875 -0.775 0.54
19 H2 H H5 N N N 0 -1.446 3.022 0.771
20 H3 H H6 N N N 0 -4.452 -1.748 0.801



HJ7 : 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 O05 C03 O C doub 1.21 N N
2 O04 C03 O C sing 1.35 N N
3 C03 C02 C C sing 1.49 N N
4 C02 C06 C C sing 1.47 N N
5 C02 O01 C O doub 1.21 N N
6 C06 C07 C C doub 1.35 Z N
7 C07 C11 C C sing 1.51 N N
8 C07 C08 C C sing 1.47 N N
9 C11 C12 C C sing 1.51 N N
10 O10 C08 O C doub 1.21 N N
11 C08 O09 C O sing 1.35 N N
12 O14 C12 O C doub 1.21 N N
13 C12 O13 C O sing 1.34 N N
14 C06 H061 C H sing 1.08 N N
15 C11 H112 C H sing 1.09 N N
16 C11 H111 C H sing 1.09 N N
17 O04 H1 O H sing 0.97 N N
18 O09 H2 O H sing 0.97 N N
19 O13 H3 O H sing 0.97 N N



HJ7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HJ7 6dxs Open in New Window Bound ligand 4 1