Chemical Components in the PDB

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1N5 : Summary

Code

1N5

One-letter code

X

Molecule name

(2R,4S)-2,4,7-trihydroxyheptanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,4S)-2,4,7-trihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0 (2R,4S)-2,4,7-trihydroxyheptanoic acid

Formula

C7 H14 O5

Formal charge

0

Molecular weight

178.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(O)CC(O)CCCO
SMILES CACTVS 3.341 OCCC[CH](O)C[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(CC(C(=O)O)O)O)CO
Canonical SMILES CACTVS 3.341 OCCC[C@H](O)C[C@@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C[C@@H](C[C@H](C(=O)O)O)O)CO

IUPAC InChI

InChI=1S/C7H14O5/c8-3-1-2-5(9)4-6(10)7(11)12/h5-6,8-10H,1-4H2,(H,11,12)/t5-,6+/m0/s1

IUPAC InChI key

UZWBQTOHZVUOKI-NTSWFWBYSA-N
1N5

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



1N5 : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 3.256 0.22 -0.191
2 C2 C C2 R N N 0 1.974 -0.326 0.383
3 C3 C C3 N N N 0 0.783 0.298 -0.347
4 O4 O O4 N N N 0 -0.58 0.355 1.648
5 C7 C C7 N N N 0 -4.2 0.325 -0.701
6 C4 C C4 S N N 0 -0.518 -0.159 0.316
7 C5 C C5 N N N 0 -1.711 0.363 -0.487
8 C6 C C6 N N N 0 -3.007 -0.197 0.103
9 O2 O O2 N N N 0 1.944 -1.745 0.218
10 O7 O O7 N N N 0 -5.411 -0.198 -0.149
11 O1A O O1A N N N 0 3.55 1.523 -0.059
12 O1B O O1B N N N 0 4.022 -0.517 -0.766
13 H2 H H2 N N N 0 1.918 -0.082 1.444
14 H3 H H3 N N N 0 0.854 1.385 -0.297
15 H3A H H3A N N N 0 0.789 -0.019 -1.39
16 HO4 H HO4 N N N 0 -0.558 1.32 1.699
17 H7 H H7 N N N 0 -4.221 1.414 -0.655
18 H7A H H7A N N N 0 -4.107 0.006 -1.739
19 H4 H H4 N N N 0 -0.548 -1.248 0.345
20 H5 H H5 N N N 0 -1.732 1.451 -0.442
21 H5A H H5A N N N 0 -1.617 0.044 -1.525
22 H6 H H6 N N N 0 -3.101 0.122 1.141
23 H6A H H6A N N N 0 -2.987 -1.286 0.058
24 HO2 H HO2 N N N 0 1.99 -2.035 -0.704
25 HO7 H HO7 N N N 0 -6.21 0.092 -0.61
26 HO1A H HO1A N N Y 0 4.383 1.826 -0.444



1N5 : 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 O1B C1 O C doub 1.21 N N
2 C1 C2 C C sing 1.51 N N
3 C1 O1A C O sing 1.34 N N
4 C3 C2 C C sing 1.53 N N
5 C2 O2 C O sing 1.43 N N
6 C2 H2 C H sing 1.09 N N
7 C3 C4 C C sing 1.53 N N
8 C3 H3 C H sing 1.09 N N
9 C3 H3A C H sing 1.09 N N
10 C4 O4 C O sing 1.43 N N
11 O4 HO4 O H sing 0.97 N N
12 C7 O7 C O sing 1.43 N N
13 C7 C6 C C sing 1.53 N N
14 C7 H7 C H sing 1.09 N N
15 C7 H7A C H sing 1.09 N N
16 C5 C4 C C sing 1.53 N N
17 C4 H4 C H sing 1.09 N N
18 C5 C6 C C sing 1.53 N N
19 C5 H5 C H sing 1.09 N N
20 C5 H5A C H sing 1.09 N N
21 C6 H6 C H sing 1.09 N N
22 C6 H6A C H sing 1.09 N N
23 O2 HO2 O H sing 0.97 N N
24 O7 HO7 O H sing 0.97 N N
25 O1A HO1A O H sing 0.97 N N



1N5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1N5 3cxo Open in New Window Bound ligand 1 1