Chemical Components in the PDB

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W6P : Summary

Code

W6P

One-letter code

X

Molecule name

1,3-dihydro-2H-indol-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 2.0.7 1,3-dihydroindol-2-one

Formula

C8 H7 N O

Formal charge

0

Molecular weight

133.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(=O)Cc1c(cccc1)N2
SMILES CACTVS 3.385 O=C1Cc2ccccc2N1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CC(=O)N2
Canonical SMILES CACTVS 3.385 O=C1Cc2ccccc2N1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CC(=O)N2

IUPAC InChI

InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)

IUPAC InChI key

JYGFTBXVXVMTGB-UHFFFAOYSA-N
W6P

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

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned



W6P : 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 C02 C C1 N N N 0 -2.021 -0.0080 -0.0020
2 C03 C C2 N N N 0 -1.179 1.25 0.0010
3 C04 C C3 N Y N 0 0.244 0.74 0.0040
4 C05 C C4 N Y N 0 1.466 1.373 0.0010
5 C06 C C5 N Y N 0 2.631 0.626 -0.0020
6 C07 C C6 N Y N 0 2.562 -0.755 -0.0030
7 C08 C C7 N Y N 0 1.338 -1.393 -0.0010
8 C09 C C8 N Y N 0 0.161 -0.647 0.0030
9 N10 N N1 N N N 0 -1.174 -1.051 0.0050
10 O01 O O1 N N N 0 -3.233 -0.063 -0.0040
11 H032 H H1 N N N 0 -1.371 1.84 -0.895
12 H031 H H2 N N N 0 -1.377 1.841 0.895
13 H051 H H3 N N N 0 1.515 2.452 0.0020
14 H061 H H4 N N N 0 3.591 1.12 -0.0040
15 H071 H H5 N N N 0 3.471 -1.338 -0.0050
16 H081 H H6 N N N 0 1.293 -2.472 -0.0020
17 H101 H H7 N N N 0 -1.459 -1.978 0.0050



W6P : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C06 C07 C C doub 1.38 N Y
2 C06 C05 C C sing 1.38 N Y
3 C07 C08 C C sing 1.38 N Y
4 C05 C04 C C doub 1.38 N Y
5 C08 C09 C C doub 1.39 N Y
6 C04 C09 C C sing 1.39 N Y
7 C04 C03 C C sing 1.51 N N
8 C09 N10 C N sing 1.39 N N
9 C03 C02 C C sing 1.51 N N
10 N10 C02 N C sing 1.34 N N
11 C02 O01 C O doub 1.21 N N
12 C03 H032 C H sing 1.09 N N
13 C03 H031 C H sing 1.09 N N
14 C05 H051 C H sing 1.08 N N
15 C06 H061 C H sing 1.08 N N
16 C07 H071 C H sing 1.08 N N
17 C08 H081 C H sing 1.08 N N
18 N10 H101 N H sing 0.97 N N



W6P : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
W6P 5rux Open in New Window Bound ligand 1 1
W6P 7ea0 Open in New Window Bound ligand 1 1
W6P 7eat Open in New Window Bound ligand 2 1