Chemical Components in the PDB

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C9J : Summary

Code

C9J

One-letter code

X

Molecule name

2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one
OpenEye OEToolkits 2.0.6 2-[1-(3-fluoranyl-4-oxidanyl-phenyl)-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8-one

Formula

C17 H12 F N5 O2

Formal charge

0

Molecular weight

337.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c1c(C(N(C)C=C1)=O)nc(c2)c3cn(nn3)c4ccc(c(c4)F)O
SMILES CACTVS 3.385 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4
SMILES OpenEye OEToolkits 2.0.6 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(c(c4)F)O
Canonical SMILES CACTVS 3.385 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(c(c4)F)O

IUPAC InChI

InChI=1S/C17H12FN5O2/c1-22-7-6-10-2-4-13(19-16(10)17(22)25)14-9-23(21-20-14)11-3-5-15(24)12(18)8-11/h2-9,24H,1H3

IUPAC InChI key

VGLQAFZICPSJRO-UHFFFAOYSA-N
C9J

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-20

Last modified at

2017-12-29

Status

Released

Obsoleted

Not Assigned



C9J : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 3.726 2.28 -0.0090
2 C5 C C2 N Y N 0 2.37 2.454 -0.0060
3 C6 C C3 N Y N 0 1.526 1.335 0.0
4 N1 N N1 N Y N 0 -2.091 1.153 0.0090
5 C7 C C4 N Y N 0 0.056 1.535 0.0020
6 C8 C C5 N Y N 0 -0.88 0.545 0.0080
7 N2 N N2 N Y N 0 -1.847 2.534 0.0040
8 C9 C C6 N Y N 0 -3.345 0.524 0.0090
9 C10 C C7 N Y N 0 -4.505 1.287 0.011
10 C11 C C8 N Y N 0 -5.739 0.668 0.01
11 C12 C C9 N Y N 0 -5.822 -0.716 0.0090
12 N3 N N3 N Y N 0 -0.572 2.72 0.0010
13 C13 C C10 N Y N 0 -4.662 -1.481 0.0070
14 C14 C C11 N Y N 0 -3.426 -0.862 0.0020
15 C15 C C12 N Y N 0 3.32 -0.115 0.0
16 N4 N N4 N Y N 0 2.011 0.105 0.0020
17 N N N5 N N N 0 5.212 -1.644 0.0010
18 C C C13 N N N 0 5.754 -3.005 0.0050
19 O O O1 N N N 0 -7.038 -1.325 0.0080
20 C1 C C14 N N N 0 6.079 -0.591 -0.01
21 C16 C C15 N N N 0 3.875 -1.477 0.0040
22 C2 C C16 N N N 0 5.658 0.686 -0.014
23 C3 C C17 N Y N 0 4.224 0.969 -0.0050
24 F F F1 N N N 0 -4.742 -2.83 0.0060
25 O1 O O2 N N N 0 3.134 -2.444 0.0090
26 H1 H H1 N N N 0 4.395 3.128 -0.018
27 H2 H H2 N N N 0 1.951 3.45 -0.0090
28 H3 H H3 N N N 0 -0.694 -0.518 0.011
29 H4 H H4 N N N 0 -4.441 2.365 0.013
30 H5 H H5 N N N 0 -6.641 1.263 0.011
31 H6 H H6 N N N 0 -2.524 -1.456 0.0010
32 H7 H H7 N N N 0 6.843 -2.963 -0.0020
33 H8 H H8 N N N 0 5.417 -3.528 0.9
34 H9 H H9 N N N 0 5.405 -3.538 -0.88
35 H10 H H10 N N N 0 -7.39 -1.5 -0.875
36 H11 H H11 N N N 0 7.14 -0.789 -0.016
37 H12 H H12 N N N 0 6.373 1.495 -0.022



C9J : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F C13 F C sing 1.35 N N
2 O C12 O C sing 1.36 N N
3 C13 C12 C C doub 1.39 N Y
4 C13 C14 C C sing 1.38 N Y
5 C12 C11 C C sing 1.39 N Y
6 C14 C9 C C doub 1.39 N Y
7 C11 C10 C C doub 1.38 N Y
8 C9 C10 C C sing 1.39 N Y
9 C9 N1 C N sing 1.4 N N
10 N2 N1 N N sing 1.4 N Y
11 N2 N3 N N doub 1.29 N Y
12 N1 C8 N C sing 1.36 N Y
13 N3 C7 N C sing 1.34 N Y
14 C8 C7 C C doub 1.36 N Y
15 C7 C6 C C sing 1.48 N N
16 C6 N4 C N doub 1.32 N Y
17 C6 C5 C C sing 1.4 N Y
18 N4 C15 N C sing 1.33 N Y
19 O1 C16 O C doub 1.22 N N
20 C5 C4 C C doub 1.37 N Y
21 C15 C16 C C sing 1.47 N N
22 C15 C3 C C doub 1.41 N Y
23 C16 N C N sing 1.35 N N
24 C4 C3 C C sing 1.4 N Y
25 C3 C2 C C sing 1.46 N N
26 N C N C sing 1.46 N N
27 N C1 N C sing 1.36 N N
28 C2 C1 C C doub 1.34 N N
29 C4 H1 C H sing 1.08 N N
30 C5 H2 C H sing 1.08 N N
31 C8 H3 C H sing 1.08 N N
32 C10 H4 C H sing 1.08 N N
33 C11 H5 C H sing 1.08 N N
34 C14 H6 C H sing 1.08 N N
35 C H7 C H sing 1.09 N N
36 C H8 C H sing 1.09 N N
37 C H9 C H sing 1.09 N N
38 O H10 O H sing 0.97 N N
39 C1 H11 C H sing 1.08 N N
40 C2 H12 C H sing 1.08 N N



C9J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C9J 6b1c Open in New Window Bound ligand 2 1