Chemical Components in the PDB

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1Q8 : Summary

Code

1Q8

One-letter code

X

Molecule name

N-(hydroxymethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(hydroxymethyl)benzamide
OpenEye OEToolkits 1.7.6 N-(hydroxymethyl)benzamide

Formula

C8 H9 N O2

Formal charge

0

Molecular weight

151.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCO)c1ccccc1
SMILES CACTVS 3.370 OCNC(=O)c1ccccc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)NCO
Canonical SMILES CACTVS 3.370 OCNC(=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)NCO

IUPAC InChI

InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)

IUPAC InChI key

UOUBPDZUBVJZOQ-UHFFFAOYSA-N
1Q8

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-25

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



1Q8 : 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 O6 O O6 N N N 0 1.164 -1.577 0.164
2 C2 C C2 N N N 0 0.765 -0.429 0.197
3 N5 N N5 N N N 0 1.642 0.585 0.342
4 C9 C C9 N N N 0 3.075 0.303 0.46
5 O11 O O11 N N N 0 3.688 0.408 -0.826
6 C1 C C1 N Y N 0 -0.68 -0.144 0.072
7 C4 C C4 N Y N 0 -1.59 -1.191 -0.084
8 C8 C C8 N Y N 0 -2.937 -0.919 -0.2
9 C10 C C10 N Y N 0 -3.387 0.389 -0.162
10 C7 C C7 N Y N 0 -2.491 1.431 -0.0080
11 C3 C C3 N Y N 0 -1.141 1.172 0.116
12 H1 H H1 N N N 0 1.324 1.5 0.369
13 H2 H H2 N N N 0 3.532 1.021 1.14
14 H3 H H3 N N N 0 3.216 -0.706 0.848
15 H4 H H4 N N N 0 4.639 0.234 -0.824
16 H5 H H5 N N N 0 -1.24 -2.213 -0.114
17 H6 H H6 N N N 0 -3.642 -1.728 -0.321
18 H7 H H7 N N N 0 -4.443 0.597 -0.254
19 H8 H H8 N N N 0 -2.849 2.45 0.02
20 H9 H H9 N N N 0 -0.443 1.987 0.236



1Q8 : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C10 C C doub 1.3828579 N Y
2 C7 C3 C C sing 1.3802018 N Y
3 C10 C8 C C sing 1.3837658 N Y
4 C3 C1 C C doub 1.3951032 N Y
5 C8 C4 C C doub 1.3790754 N Y
6 C1 C4 C C sing 1.3959388 N Y
7 C1 C2 C C sing 1.4781322 N N
8 O6 C2 O C doub 1.2158101 N N
9 C2 N5 C N sing 1.3484621 N N
10 N5 C9 N C sing 1.465243 N N
11 C9 O11 C O sing 1.4284922 N N
12 N5 H1 N H sing 0.96906036 N N
13 C9 H2 C H sing 1.0893911 N N
14 C9 H3 C H sing 1.0901862 N N
15 O11 H4 O H sing 0.966789 N N
16 C4 H5 C H sing 1.0806868 N N
17 C8 H6 C H sing 1.0798829 N N
18 C10 H7 C H sing 1.0802147 N N
19 C7 H8 C H sing 1.0804207 N N
20 C3 H9 C H sing 1.0797356 N N



1Q8 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
1Q8 4k93 Open in New Window Bound ligand 8 1
1Q8 4k9c Open in New Window Bound ligand 2 1