Chemical Components in the PDB

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2XP : Summary

Code

2XP

One-letter code

X

Molecule name

(2Z,4Z)-2-imino-6-oxohex-4-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z,4Z)-2-imino-6-oxohex-4-enoic acid
OpenEye OEToolkits 1.7.6 (Z)-2-azanylidene-6-oxidanylidene-hex-4-enoic acid

Formula

C6 H7 N O3

Formal charge

0

Molecular weight

141.125 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(=[N@H])C/C=C\C=O
SMILES CACTVS 3.370 OC(=O)C(=N)CC=CC=O
SMILES OpenEye OEToolkits 1.7.6 C(C=CC=O)C(=N)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)C(=N)C\C=C/C=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/C/C=C\C=O)\C(=O)O

IUPAC InChI

InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-2,4,7H,3H2,(H,9,10)/b2-1-,7-5-

IUPAC InChI key

IZBQCPKKCVTOTK-PQZOIKATSA-N
2XP

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-23

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned



2XP : Atoms of Molecule

Total Number of Atoms: 17
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O3 N N N 0 -2.248 -1.489 0.539
2 C1 C C1 N N N 0 -2.242 -0.409 -0.015
3 O2 O O2 N N N 0 -3.333 0.01 -0.684
4 C2 C C2 N N N 0 -1.036 0.451 0.05
5 N N N N N N 0 -1.03 1.59 -0.534
6 C3 C C3 N N N 0 0.182 -0.016 0.804
7 C4 C C4 N N N 0 1.26 1.034 0.717
8 C5 C C5 N N N 0 2.468 0.713 0.25
9 C6 C C6 N N N 0 2.708 -0.619 -0.302
10 O1 O O1 N N N 0 3.828 -0.944 -0.637
11 H1 H H1 N N N 0 -4.096 -0.583 -0.695
12 H2 H H2 N N N 0 -0.241 2.153 -0.491
13 H3 H H3 N N N 0 -0.079 -0.183 1.849
14 H4 H H4 N N N 0 1.054 2.046 1.033
15 H5 H H5 N N N 0 3.268 1.438 0.279
16 H6 H H6 N N N 0 1.889 -1.314 -0.412
17 H7 H H7 N N N 0 0.545 -0.946 0.367



2XP : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 C1 O C doub 1.21 N N
2 O2 C1 O C sing 1.35 N N
3 C1 C2 C C sing 1.48 N N
4 N C2 N C doub 1.28 N N
5 O1 C6 O C doub 1.21 N N
6 C2 C3 C C sing 1.51 N N
7 C6 C5 C C sing 1.46 N N
8 C3 C4 C C sing 1.51 N N
9 C5 C4 C C doub 1.33 Z N
10 O2 H1 O H sing 0.97 N N
11 N H2 N H sing 0.97 N N
12 C3 H3 C H sing 1.09 N N
13 C4 H4 C H sing 1.08 N N
14 C5 H5 C H sing 1.08 N N
15 C6 H6 C H sing 1.08 N N
16 C3 H7 C H sing 1.09 N N



2XP : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2XP 3vsj Open in New Window Bound ligand 1 1