Chemical Components in the PDB

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GNM : Summary

Code

GNM

One-letter code

X

Molecule name

8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits 2.0.6 8-bromanyl-4-oxidanylidene-1~{H}-quinoline-3-carboxylic acid

Formula

C10 H6 Br N O3

Formal charge

0

Molecular weight

268.064 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(c1c(C(C(C(O)=O)=CN1)=O)cc2)Br
SMILES CACTVS 3.385 OC(=O)C1=CNc2c(Br)cccc2C1=O
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1)Br)NC=C(C2=O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1=CNc2c(Br)cccc2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1)Br)NC=C(C2=O)C(=O)O

IUPAC InChI

InChI=1S/C10H6BrNO3/c11-7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)

IUPAC InChI key

NKUGXZLINWIUOR-UHFFFAOYSA-N
GNM

wwPDB Information

Atom count

21 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-30

Last modified at

2019-05-24

Status

Released

Obsoleted

Not Assigned



GNM : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 2.169 1.816 -0.009
2 C13 C C2 N Y N 0 -0.54 1.252 0.004
3 C02 C C3 N N N 0 -3.747 -0.921 -0.001
4 C04 C C4 N N N 0 -2.337 -0.507 -0.001
5 C05 C C5 N N N 0 -1.329 -1.449 -0.007
6 C07 C C6 N Y N 0 0.394 0.202 -0.002
7 C08 C C7 N Y N 0 1.755 0.502 -0.003
8 C11 C C8 N Y N 0 1.245 2.851 -0.008
9 C12 C C9 N Y N 0 -0.105 2.577 -0.002
10 C14 C C10 N N N 0 -1.977 0.92 0.005
11 N06 N N1 N N N 0 -0.034 -1.109 -0.007
12 O01 O O1 N N N 0 -4.034 -2.103 -0.006
13 O03 O O2 N N N 0 -4.723 0.009 0.005
14 O15 O O3 N N N 0 -2.829 1.791 0.01
15 BR9 BR BR1 N N N 0 3.031 -0.893 0.004
16 H1 H H1 N N N 0 3.225 2.044 -0.009
17 H4 H H4 N N N 0 1.585 3.876 -0.013
18 H5 H H5 N N N 0 -0.823 3.384 -0.002
19 H6 H H6 N N N 0 -5.635 -0.312 0.005
20 H2 H H2 N N N 0 0.632 -1.814 -0.012
21 H3 H H3 N N N 0 -1.593 -2.497 -0.011



GNM : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C10 C C sing 1.39 N Y
2 C11 C12 C C doub 1.38 N Y
3 C10 C08 C C doub 1.38 N Y
4 C12 C13 C C sing 1.39 N Y
5 C08 BR9 C BR sing 1.89 N N
6 C08 C07 C C sing 1.39 N Y
7 C13 C07 C C doub 1.41 N Y
8 C13 C14 C C sing 1.47 N N
9 C07 N06 C N sing 1.38 N N
10 O15 C14 O C doub 1.22 N N
11 C14 C04 C C sing 1.47 N N
12 N06 C05 N C sing 1.34 N N
13 C04 C05 C C doub 1.38 N N
14 C04 C02 C C sing 1.47 N N
15 O01 C02 O C doub 1.22 N N
16 C02 O03 C O sing 1.35 N N
17 C10 H1 C H sing 1.08 N N
18 C11 H4 C H sing 1.08 N N
19 C12 H5 C H sing 1.08 N N
20 O03 H6 O H sing 0.97 N N
21 N06 H2 N H sing 0.97 N N
22 C05 H3 C H sing 1.08 N N



GNM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GNM 6djh Open in New Window Bound ligand 2 1