Chemical Components in the PDB

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UN9 : Summary

Code

UN9

One-letter code

X

Molecule name

N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]glycine
OpenEye OEToolkits 1.5.0 2-[(1-chloro-4-hydroxy-isoquinolin-3-yl)carbonylamino]ethanoic acid

Formula

C12 H9 Cl N2 O4

Formal charge

0

Molecular weight

280.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
SMILES CACTVS 3.341 OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O

IUPAC InChI

InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)

IUPAC InChI key

OUQVKRKGTAUJQA-UHFFFAOYSA-N
UN9

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



UN9 : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O18 O O18 N N N 0 6.166 0.161 0.0
2 C16 C C16 N N N 0 4.845 0.398 0.0
3 O17 O O17 N N N 0 4.435 1.534 -0.005
4 C15 C C15 N N N 0 3.873 -0.754 0.006
5 N14 N N14 N N N 0 2.502 -0.236 0.005
6 C12 C C12 N N N 0 1.459 -1.09 0.009
7 O13 O O13 N N N 0 1.656 -2.29 0.015
8 C9 C C9 N Y N 0 0.08 -0.569 0.008
9 N8 N N8 N Y N 0 -0.121 0.754 0.002
10 C7 C C7 N Y N 0 -1.316 1.287 -0.001
11 CL1 CL CL1 N N N 0 -1.489 3.015 -0.008
12 C2 C C2 N Y N 0 -2.464 0.468 0.003
13 C10 C C10 N Y N 0 -0.987 -1.462 0.007
14 O19 O O19 N N N 0 -0.772 -2.8 0.008
15 C3 C C3 N Y N 0 -2.3 -0.941 0.009
16 C4 C C4 N Y N 0 -3.429 -1.769 0.013
17 C5 C C5 N Y N 0 -4.673 -1.21 0.009
18 C6 C C6 N Y N 0 -4.835 0.173 0.003
19 C1 C C1 N Y N 0 -3.757 1.008 0.0
20 HO17 H HO17 N N N 0
21 H151 H 1H15 N N N 0 4.03 -1.367 -0.881
22 H152 H 2H15 N N N 0 4.031 -1.359 0.899
23 HN14 H HN14 N N N 0 2.345 0.721 0.0
24 HO19 H HO19 N N N 0 -0.73 -3.077 -0.918
25 H4 H H4 N N N 0 -3.315 -2.843 0.019
26 H5 H H5 N N N 0 -5.544 -1.848 0.012
27 H6 H H6 N N N 0 -5.831 0.591 0.001
28 H1 H H1 N N N 0 -3.899 2.078 -0.005



UN9 : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O18 C16 O C doub 1.34 N N
2 C16 O17 C O sing 1.21 N N
3 C16 C15 C C sing 1.51 N N
4 O17 HO17 O H sing N N
5 C15 N14 C N sing 1.47 N N
6 C15 H151 C H sing 1.09 N N
7 C15 H152 C H sing 1.09 N N
8 N14 C12 N C sing 1.35 N N
9 N14 HN14 N H sing 0.97 N N
10 C12 O13 C O doub 1.22 N N
11 C12 C9 C C sing 1.47 N N
12 C9 N8 C N sing 1.34 N Y
13 C9 C10 C C doub 1.39 N Y
14 N8 C7 N C doub 1.31 N Y
15 C7 CL1 C CL sing 1.74 N N
16 C7 C2 C C sing 1.41 N Y
17 C2 C3 C C sing 1.42 N Y
18 C2 C1 C C doub 1.4 N Y
19 C10 O19 C O sing 1.36 N N
20 C10 C3 C C sing 1.41 N Y
21 O19 HO19 O H sing 0.97 N N
22 C3 C4 C C doub 1.4 N Y
23 C4 C5 C C sing 1.36 N Y
24 C4 H4 C H sing 1.08 N N
25 C5 C6 C C doub 1.39 N Y
26 C5 H5 C H sing 1.08 N N
27 C6 C1 C C sing 1.36 N Y
28 C6 H6 C H sing 1.08 N N
29 C1 H1 C H sing 1.08 N N



UN9 : Used in PDB Entries

Total Number of PDB Entries: 19
Ligand Code PDB Entry ID Type Total Distinct
UN9 2hbt Open in New Window Bound ligand 1 1
UN9 2hbu Open in New Window Bound ligand 1 1
UN9 2y33 Open in New Window Bound ligand 1 1
UN9 2y34 Open in New Window Bound ligand 2 1
UN9 3hqu Open in New Window Bound ligand 1 1
UN9 4bqx Open in New Window Bound ligand 1 1
UN9 4csw Open in New Window Bound ligand 2 1
UN9 4ie6 Open in New Window Bound ligand 1 1
UN9 4nhm Open in New Window Bound ligand 1 1
UN9 4nj4 Open in New Window Bound ligand 2 1
UN9 4uwd Open in New Window Bound ligand 1 1
UN9 5lat Open in New Window Bound ligand 1 1
UN9 5lb6 Open in New Window Bound ligand 1 1
UN9 5lbb Open in New Window Bound ligand 1 1
UN9 5lbc Open in New Window Bound ligand 1 1
UN9 5lbe Open in New Window Bound ligand 1 1
UN9 5lbf Open in New Window Bound ligand 1 1
UN9 6yw2 Open in New Window Bound ligand 1 1
UN9 8evo Open in New Window Bound ligand 1 1