Chemical Components in the PDB

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FA6 : Summary

Code

FA6

One-letter code

X

Molecule name

3-HYDROXYIMINO QUINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3R,4R,5E)-1,3,4-trihydroxy-5-(hydroxyimino)cyclohexanecarboxylic acid
OpenEye OEToolkits 1.5.0 (1S,3R,4R,5E)-1,3,4-trihydroxy-5-hydroxyimino-cyclohexane-1-carboxylic acid

Formula

C7 H11 N O6

Formal charge

0

Molecular weight

205.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(O)CC(=N\O)/C(O)C(O)C1
SMILES CACTVS 3.341 ON=C1C[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(=NO)CC1(C(=O)O)O)O)O
Canonical SMILES CACTVS 3.341 O\N=C1/C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@@H](/C(=N/O)/C[C@]1(C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,7+/m1/s1

IUPAC InChI key

WASIBXJFRXJWAR-GKQOBJDDSA-N
FA6

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-06-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



FA6 : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O2 O O2 N N N 0 -2.95 -0.9 -1.011
2 C7 C C7 N N N 0 -2.532 -0.109 -0.199
3 O1 O O1 N N N 0 -3.37 0.768 0.376
4 C1 C C1 S N N 0 -1.071 -0.107 0.169
5 O3 O O3 N N N 0 -0.928 0.221 1.552
6 C2 C C2 N N N 0 -0.332 0.932 -0.681
7 C3 C C3 N N N 0 1.149 0.825 -0.392
8 N1 N N1 N N N 0 1.834 1.86 -0.081
9 O6 O O6 N N N 0 1.206 3.127 -0.003
10 C4 C C4 R N N 0 1.801 -0.537 -0.486
11 O4 O O4 N N N 0 3.138 -0.467 0.014
12 C5 C C5 R N N 0 0.984 -1.523 0.362
13 O5 O O5 N N N 0 1.507 -2.842 0.193
14 C6 C C6 N N N 0 -0.477 -1.492 -0.092
15 H1 H H1 N N N 0 -4.308 0.767 0.14
16 H3 H H3 N N N 0 -1.313 1.1 1.673
17 H2C1 H 1H2C N N N 0 -0.683 1.932 -0.425
18 H2C2 H 2H2C N N N 0 -0.514 0.737 -1.738
19 H4C H H4C N N N 0 1.816 -0.871 -1.524
20 H6 H H6 N N N 0 1.891 3.764 0.243
21 H4 H H4 N N N 0 3.613 0.162 -0.546
22 H5C H H5C N N N 0 1.044 -1.24 1.413
23 H5 H H5 N N N 0 2.427 -2.818 0.49
24 H6C1 H 1H6C N N N 0 -1.045 -2.239 0.462
25 H6C2 H 2H6C N N N 0 -0.53 -1.714 -1.157



FA6 : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C7 O C doub 1.21 N N
2 C7 O1 C O sing 1.34 N N
3 C7 C1 C C sing 1.51 N N
4 O1 H1 O H sing 0.97 N N
5 C1 O3 C O sing 1.43 N N
6 C1 C2 C C sing 1.53 N N
7 C1 C6 C C sing 1.53 N N
8 O3 H3 O H sing 0.97 N N
9 C2 C3 C C sing 1.51 N N
10 C2 H2C1 C H sing 1.09 N N
11 C2 H2C2 C H sing 1.09 N N
12 C3 N1 C N doub 1.28 E N
13 C3 C4 C C sing 1.51 N N
14 N1 O6 N O sing 1.42 N N
15 O6 H6 O H sing 0.97 N N
16 C4 O4 C O sing 1.43 N N
17 C4 C5 C C sing 1.54 N N
18 C4 H4C C H sing 1.09 N N
19 O4 H4 O H sing 0.97 N N
20 C5 O5 C O sing 1.43 N N
21 C5 C6 C C sing 1.53 N N
22 C5 H5C C H sing 1.09 N N
23 O5 H5 O H sing 0.97 N N
24 C6 H6C1 C H sing 1.09 N N
25 C6 H6C2 C H sing 1.09 N N



FA6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FA6 1h0s Open in New Window Bound ligand 1 1