Chemical Components in the PDB

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32Y : Summary

Code

32Y

One-letter code

X

Molecule name

6-amino-5-iodo-2H-chromen-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-5-iodo-2H-chromen-2-one
OpenEye OEToolkits 1.9.2 6-azanyl-5-iodanyl-chromen-2-one

Formula

C9 H6 I N O2

Formal charge

0

Molecular weight

287.054 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Ic2c(ccc1OC(=O)C=Cc12)N
SMILES CACTVS 3.385 Nc1ccc2OC(=O)C=Cc2c1I
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1N)I)C=CC(=O)O2
Canonical SMILES CACTVS 3.385 Nc1ccc2OC(=O)C=Cc2c1I
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1N)I)C=CC(=O)O2

IUPAC InChI

InChI=1S/C9H6INO2/c10-9-5-1-4-8(12)13-7(5)3-2-6(9)11/h1-4H,11H2

IUPAC InChI key

WWRAFPGUBABZSD-UHFFFAOYSA-N
32Y

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-04

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned



32Y : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C4 N Y N 0 0.509 -1.977 0.0
2 C03 C C5 N Y N 0 -0.587 -2.837 0.0
3 C04 C C6 N Y N 0 -1.872 -2.337 0.0
4 C05 C C7 N Y N 0 -2.085 -0.965 -0.0010
5 C07 C C8 N N N 0 -3.565 0.86 0.0
6 C09 C C9 N N N 0 -2.506 1.793 0.0
7 C10 C C1 N N N 0 -1.221 1.355 0.0
8 C11 C C2 N Y N 0 -0.983 -0.092 0.0
9 C12 C C3 N Y N 0 0.318 -0.606 0.0
10 H1 H H1 N N N 0 -0.397 2.053 0.0050
11 H2 H H2 N N N 0 1.942 -3.461 0.0010
12 H3 H H3 N N N 0 2.57 -1.903 0.0010
13 H4 H H4 N N N 0 -0.429 -3.905 0.0
14 H5 H H5 N N N 0 -2.714 -3.014 0.0
15 H6 H H6 N N N 0 -2.717 2.852 0.0040
16 I13 I I1 N N N 0 1.964 0.688 0.0
17 N01 N N1 N N N 0 1.806 -2.5 0.0010
18 O06 O O1 N N N 0 -3.339 -0.463 -0.0010
19 O08 O O2 N N N 0 -4.713 1.266 0.0



32Y : 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 N01 C02 N C sing 1.4 N N
2 C02 C03 C C doub 1.39 N Y
3 C02 C12 C C sing 1.38 N Y
4 I13 C12 I C sing 2.09 N N
5 C03 C04 C C sing 1.38 N Y
6 C12 C11 C C doub 1.4 N Y
7 C04 C05 C C doub 1.39 N Y
8 C11 C05 C C sing 1.41 N Y
9 C11 C10 C C sing 1.47 N N
10 C05 O06 C O sing 1.35 N N
11 C10 C09 C C doub 1.36 N N
12 O06 C07 O C sing 1.34 N N
13 C09 C07 C C sing 1.41 N N
14 C07 O08 C O doub 1.22 N N
15 C10 H1 C H sing 1.08 N N
16 N01 H2 N H sing 0.97 N N
17 N01 H3 N H sing 0.97 N N
18 C03 H4 C H sing 1.08 N N
19 C04 H5 C H sing 1.08 N N
20 C09 H6 C H sing 1.08 N N



32Y : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
32Y 4pns Open in New Window Bound ligand 3 1