Chemical Components in the PDB

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HHO : Summary

Code

HHO

One-letter code

X

Molecule name

1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE

Systematic names

ProgramVersionName
ACDLabs 10.04 8-[(hydroxymethyl)amino]octan-1-ol
OpenEye OEToolkits 1.5.0 8-(hydroxymethylamino)octan-1-ol

Formula

C9 H21 N O2

Formal charge

0

Molecular weight

175.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCCCCCCCNCO
SMILES CACTVS 3.341 OCCCCCCCCNCO
SMILES OpenEye OEToolkits 1.5.0 C(CCCCO)CCCNCO
Canonical SMILES CACTVS 3.341 OCCCCCCCCNCO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCCO)CCCNCO

IUPAC InChI

InChI=1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2

IUPAC InChI key

SJEVZMRZAJQYFZ-UHFFFAOYSA-N
HHO

wwPDB Information

Atom count

33 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



HHO : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 0.73 -0.014 -4.373
2 C C C N N N 0 -0.04 -0.422 -5.556
3 O O O N N N 0 -0.849 0.67 -5.997
4 C1 C C1 N N N 0 -0.094 -0.336 -3.201
5 C2 C C2 N N N 0 0.651 0.064 -1.926
6 C3 C C3 N N N 0 -0.207 -0.27 -0.706
7 C4 C C4 N N N 0 0.538 0.13 0.568
8 C5 C C5 N N N 0 -0.32 -0.205 1.789
9 C6 C C6 N N N 0 0.425 0.195 3.063
10 C7 C C7 N N N 0 -0.433 -0.139 4.284
11 C8 C C8 N N N 0 0.312 0.261 5.558
12 O8 O O8 N N N 0 -0.489 -0.051 6.698
13 HN H HN N N N 0 0.804 0.99 -4.408
14 H1 H 1H N N N 0 0.644 -0.712 -6.353
15 H2 H 2H N N N 0 -0.679 -1.267 -5.3
16 HO H HO N N N 0 -1.336 0.361 -6.772
17 H11 H 1H1 N N N 0 -0.297 -1.407 -3.182
18 H12 H 2H1 N N N 0 -1.036 0.21 -3.258
19 H21 H 1H2 N N N 0 0.853 1.135 -1.945
20 H22 H 2H2 N N N 0 1.592 -0.482 -1.869
21 H31 H 1H3 N N N 0 -0.41 -1.341 -0.687
22 H32 H 2H3 N N N 0 -1.148 0.276 -0.763
23 H41 H 1H4 N N N 0 0.741 1.2 0.549
24 H42 H 2H4 N N N 0 1.479 -0.416 0.625
25 H51 H 1H5 N N N 0 -0.523 -1.275 1.808
26 H52 H 2H5 N N N 0 -1.261 0.341 1.732
27 H61 H 1H6 N N N 0 0.628 1.266 3.044
28 H62 H 2H6 N N N 0 1.366 -0.351 3.12
29 H71 H 1H7 N N N 0 -0.635 -1.21 4.303
30 H72 H 2H7 N N N 0 -1.374 0.407 4.227
31 H81 H 1H8 N N N 0 0.515 1.332 5.539
32 H82 H 2H8 N N N 0 1.254 -0.285 5.615
33 HO8 H HO8 N N N 0 0.016 0.216 7.478



HHO : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N C N C sing 1.47 N N
2 N C1 N C sing 1.47 N N
3 N HN N H sing 1.01 N N
4 C O C O sing 1.43 N N
5 C H1 C H sing 1.09 N N
6 C H2 C H sing 1.09 N N
7 O HO O H sing 0.97 N N
8 C1 C2 C C sing 1.53 N N
9 C1 H11 C H sing 1.09 N N
10 C1 H12 C H sing 1.09 N N
11 C2 C3 C C sing 1.53 N N
12 C2 H21 C H sing 1.09 N N
13 C2 H22 C H sing 1.09 N N
14 C3 C4 C C sing 1.53 N N
15 C3 H31 C H sing 1.09 N N
16 C3 H32 C H sing 1.09 N N
17 C4 C5 C C sing 1.53 N N
18 C4 H41 C H sing 1.09 N N
19 C4 H42 C H sing 1.09 N N
20 C5 C6 C C sing 1.53 N N
21 C5 H51 C H sing 1.09 N N
22 C5 H52 C H sing 1.09 N N
23 C6 C7 C C sing 1.53 N N
24 C6 H61 C H sing 1.09 N N
25 C6 H62 C H sing 1.09 N N
26 C7 C8 C C sing 1.53 N N
27 C7 H71 C H sing 1.09 N N
28 C7 H72 C H sing 1.09 N N
29 C8 O8 C O sing 1.43 N N
30 C8 H81 C H sing 1.09 N N
31 C8 H82 C H sing 1.09 N N
32 O8 HO8 O H sing 0.97 N N



HHO : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct