Chemical Components in the PDB

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HNS : Summary

Code

HNS

One-letter code

X

Molecule name

3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid
OpenEye OEToolkits 2.0.6 6-(2-methylphenyl)-3-oxidanyl-4-oxidanylidene-1~{H}-pyridine-2-carboxylic acid

Formula

C13 H11 N O4

Formal charge

0

Molecular weight

245.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C=1NC(=CC(C=1O)=O)c2ccccc2C
SMILES CACTVS 3.385 Cc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O
SMILES OpenEye OEToolkits 2.0.6 Cc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O
Canonical SMILES CACTVS 3.385 Cc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O

IUPAC InChI

InChI=1S/C13H11NO4/c1-7-4-2-3-5-8(7)9-6-10(15)12(16)11(14-9)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)

IUPAC InChI key

XRLUBEBGQPTVFH-UHFFFAOYSA-N
HNS

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-16

Last modified at

2019-07-12

Status

Released

Obsoleted

Not Assigned



HNS : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAB O O1 N N N 0 2.13 -2.69 0.576
2 CAL C C1 N N N 0 2.6 -1.591 0.355
3 OAD O O2 N N N 0 3.936 -1.432 0.281
4 CAQ C C2 N N N 0 1.708 -0.434 0.163
5 NAK N N1 N N N 0 0.348 -0.603 0.234
6 CAO C C3 N N N 0 2.242 0.801 -0.08
7 OAE O O3 N N N 0 3.586 0.971 -0.146
8 CAR C C4 N N N 0 1.333 1.941 -0.268
9 OAC O O4 N N N 0 1.77 3.061 -0.487
10 CAJ C C5 N N N 0 -0.053 1.71 -0.19
11 CAN C C6 N N N 0 -0.512 0.436 0.063
12 CAP C C7 N Y N 0 -1.968 0.192 0.144
13 CAI C C8 N Y N 0 -2.748 0.905 1.057
14 CAG C C9 N Y N 0 -4.106 0.673 1.128
15 CAF C C10 N Y N 0 -4.695 -0.264 0.297
16 CAH C C11 N Y N 0 -3.928 -0.973 -0.609
17 CAM C C12 N Y N 0 -2.57 -0.746 -0.695
18 CAA C C13 N N N 0 -1.737 -1.515 -1.688
19 H1 H H1 N N N 0 4.48 -2.221 0.41
20 H2 H H2 N N N 0 -0.009 -1.487 0.41
21 H3 H H3 N N N 0 3.858 1.882 -0.321
22 H4 H H4 N N N 0 -0.749 2.524 -0.323
23 H5 H H5 N N N 0 -2.289 1.635 1.707
24 H6 H H6 N N N 0 -4.71 1.223 1.834
25 H7 H H7 N N N 0 -5.759 -0.442 0.357
26 H8 H H8 N N N 0 -4.394 -1.703 -1.255
27 H9 H H9 N N N 0 -1.44 -2.469 -1.252
28 H10 H H10 N N N 0 -2.32 -1.694 -2.591
29 H11 H H11 N N N 0 -0.846 -0.939 -1.939



HNS : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAC CAR O C doub 1.22 N N
2 OAE CAO O C sing 1.36 N N
3 CAR CAO C C sing 1.47 N N
4 CAR CAJ C C sing 1.41 N N
5 CAO CAQ C C doub 1.37 N N
6 CAJ CAN C C doub 1.38 N N
7 OAB CAL O C doub 1.22 N N
8 CAQ CAL C C sing 1.47 N N
9 CAQ NAK C N sing 1.37 N N
10 CAL OAD C O sing 1.35 N N
11 CAA CAM C C sing 1.51 N N
12 CAN NAK C N sing 1.36 N N
13 CAN CAP C C sing 1.48 N N
14 CAM CAP C C doub 1.4 N Y
15 CAM CAH C C sing 1.38 N Y
16 CAP CAI C C sing 1.4 N Y
17 CAH CAF C C doub 1.38 N Y
18 CAI CAG C C doub 1.38 N Y
19 CAF CAG C C sing 1.38 N Y
20 OAD H1 O H sing 0.97 N N
21 NAK H2 N H sing 0.97 N N
22 OAE H3 O H sing 0.97 N N
23 CAJ H4 C H sing 1.08 N N
24 CAI H5 C H sing 1.08 N N
25 CAG H6 C H sing 1.08 N N
26 CAF H7 C H sing 1.08 N N
27 CAH H8 C H sing 1.08 N N
28 CAA H9 C H sing 1.09 N N
29 CAA H10 C H sing 1.09 N N
30 CAA H11 C H sing 1.09 N N



HNS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HNS 6e3n Open in New Window Bound ligand 1 1