Chemical Components in the PDB

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7IY : Summary

Code

7IY

One-letter code

X

Molecule name

~{N}-(3-azanyl-4-chloranyl-phenyl)-2-methoxy-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(3-azanyl-4-chloranyl-phenyl)-2-methoxy-ethanamide

Formula

C9 H11 Cl N2 O2

Formal charge

0

Molecular weight

214.649 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCC(=O)Nc1ccc(Cl)c(N)c1
SMILES OpenEye OEToolkits 2.0.7 COCC(=O)Nc1ccc(c(c1)N)Cl
Canonical SMILES CACTVS 3.385 COCC(=O)Nc1ccc(Cl)c(N)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 COCC(=O)Nc1ccc(c(c1)N)Cl

IUPAC InChI

InChI=1S/C9H11ClN2O2/c1-14-5-9(13)12-6-2-3-7(10)8(11)4-6/h2-4H,5,11H2,1H3,(H,12,13)

IUPAC InChI key

NBKYWFKVWBQTFN-UHFFFAOYSA-N
7IY

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-07

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned



7IY : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C14 C C1 N N N 0 5.923 -0.427 -0.087
2 C5 C C2 N Y N 0 -0.018 0.807 0.244
3 C6 C C3 N Y N 0 -2.711 0.217 -0.042
4 C8 C C4 N Y N 0 -2.272 1.521 -0.17
5 C10 C C5 N Y N 0 -0.93 1.818 -0.028
6 C12 C C6 N N N 0 3.733 0.493 0.237
7 C3 C C7 N N N 0 2.273 0.221 -0.02
8 C1 C C8 N Y N 0 -1.804 -0.8 0.235
9 C2 C C9 N Y N 0 -0.455 -0.504 0.373
10 N4 N N1 N N N 0 1.342 1.108 0.382
11 N9 N N2 N N N 0 -2.248 -2.118 0.364
12 O13 O O1 N N N 0 4.516 -0.586 -0.279
13 O7 O O2 N N N 0 1.936 -0.796 -0.589
14 CL1 CL CL1 N N N 0 -4.397 -0.153 -0.228
15 H1 H H1 N N N 0 6.258 0.482 -0.587
16 H2 H H2 N N N 0 6.138 -0.354 0.979
17 H3 H H3 N N N 0 6.447 -1.286 -0.505
18 H4 H H4 N N N 0 -2.979 2.309 -0.386
19 H5 H H5 N N N 0 -0.59 2.838 -0.128
20 H6 H H6 N N N 0 4.022 1.42 -0.257
21 H7 H H7 N N N 0 3.903 0.584 1.309
22 H8 H H8 N N N 0 0.253 -1.293 0.58
23 H9 H H9 N N N 0 1.614 1.956 0.768
24 H10 H H10 N N N 0 -3.19 -2.325 0.261
25 H11 H H11 N N N 0 -1.614 -2.827 0.558



7IY : 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 CL1 C6 CL C sing 1.74 N N
2 C8 C6 C C doub 1.38 N Y
3 C8 C10 C C sing 1.38 N Y
4 C6 C1 C C sing 1.39 N Y
5 C10 C5 C C doub 1.39 N Y
6 C1 N9 C N sing 1.4 N N
7 C1 C2 C C doub 1.39 N Y
8 O7 C3 O C doub 1.21 N N
9 C5 C2 C C sing 1.39 N Y
10 C5 N4 C N sing 1.4 N N
11 C3 N4 C N sing 1.35 N N
12 C3 C12 C C sing 1.51 N N
13 C12 O13 C O sing 1.43 N N
14 O13 C14 O C sing 1.43 N N
15 C14 H1 C H sing 1.09 N N
16 C14 H2 C H sing 1.09 N N
17 C14 H3 C H sing 1.09 N N
18 C8 H4 C H sing 1.08 N N
19 C10 H5 C H sing 1.08 N N
20 C12 H6 C H sing 1.09 N N
21 C12 H7 C H sing 1.09 N N
22 C2 H8 C H sing 1.08 N N
23 N4 H9 N H sing 0.97 N N
24 N9 H10 N H sing 0.97 N N
25 N9 H11 N H sing 0.97 N N



7IY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7IY 7vkh Open in New Window Bound ligand 2 1