Chemical Components in the PDB

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CPF : Summary

Code

CPF

One-letter code

X

Molecule name

1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits 1.7.0 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid

Formula

C17 H18 F N3 O3

Formal charge

0

Molecular weight

331.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C=3C(=O)c1c(cc(c(F)c1)N2CCNCC2)N(C=3)C4CC4
SMILES CACTVS 3.370 OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O
SMILES OpenEye OEToolkits 1.7.0 c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4
Canonical SMILES CACTVS 3.370 OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4

IUPAC InChI

InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)

IUPAC InChI key

MYSWGUAQZAJSOK-UHFFFAOYSA-N
CPF

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



CPF : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O2 O O2 N N N 0 5.267 1.475 0.015
2 C3 C C3 N N N 0 4.691 0.257 -0.032
3 O1 O O1 N N N 0 5.384 -0.742 -0.071
4 C2 C C2 N N N 0 3.227 0.135 -0.036
5 C1 C C1 N N N 0 2.626 -1.106 -0.084
6 N1 N N1 N N N 0 1.295 -1.254 -0.089
7 C10 C C10 N Y N 0 0.424 -0.185 -0.047
8 C9 C C9 N Y N 0 -0.95 -0.394 -0.054
9 C8 C C8 N Y N 0 -1.811 0.69 -0.011
10 N2 N N2 N N N 0 -3.188 0.479 -0.018
11 C17 C C17 N N N 0 -3.606 -0.233 -1.234
12 C16 C C16 N N N 0 -5.13 -0.374 -1.24
13 N3 N N3 N N N 0 -5.557 -1.1 -0.036
14 C15 C C15 N N N 0 -5.139 -0.388 1.18
15 C14 C C14 N N N 0 -3.615 -0.247 1.187
16 C7 C C7 N Y N 0 -1.311 1.993 0.039
17 F1 F F1 N N N 0 -2.163 3.04 0.08
18 C6 C C6 N Y N 0 0.038 2.214 0.047
19 C5 C C5 N Y N 0 0.919 1.131 0.003
20 C4 C C4 N N N 0 2.377 1.337 0.016
21 O3 O O3 N N N 0 2.86 2.455 0.064
22 C11 C C11 N N N 0 0.74 -2.609 -0.142
23 C12 C C12 N N N 0 1.2 -3.603 0.927
24 C13 C C13 N N N 0 1.691 -3.748 -0.515
25 HO2 H HO2 N N N 0 6.233 1.504 0.016
26 H1 H H1 N N N 0 3.25 -1.987 -0.119
27 H9 H H9 N N N 0 -1.344 -1.398 -0.093
28 H171 H H171 N N N 0 -3.289 0.33 -2.111
29 H172 H H172 N N N 0 -3.149 -1.222 -1.251
30 H161 H H161 N N N 0 -5.587 0.615 -1.25
31 H162 H H162 N N N 0 -5.44 -0.927 -2.127
32 HN3 H HN3 N N N 0 -6.554 -1.253 -0.04
33 H151 H H151 N N N 0 -5.596 0.601 1.198
34 H152 H H152 N N N 0 -5.456 -0.952 2.058
35 H141 H H141 N N N 0 -3.158 -1.236 1.197
36 H142 H H142 N N N 0 -3.305 0.306 2.074
37 H6 H H6 N N N 0 0.421 3.223 0.086
38 H11 H H11 N N N 0 -0.292 -2.682 -0.486
39 H121 H H121 N N N 0 1.915 -3.248 1.669
40 H122 H H122 N N N 0 0.47 -4.329 1.286
41 H131 H H131 N N N 0 1.286 -4.57 -1.104
42 H132 H H132 N N N 0 2.73 -3.489 -0.721



CPF : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C3 O C sing 1.35 N N
2 O2 HO2 O H sing 0.97 N N
3 C3 O1 C O doub 1.22 N N
4 C3 C2 C C sing 1.47 N N
5 C2 C1 C C doub 1.38 N N
6 C2 C4 C C sing 1.47 N N
7 C1 N1 C N sing 1.34 N N
8 C1 H1 C H sing 1.08 N N
9 N1 C10 N C sing 1.38 N N
10 N1 C11 N C sing 1.47 N N
11 C10 C9 C C doub 1.39 N Y
12 C10 C5 C C sing 1.41 N Y
13 C9 C8 C C sing 1.39 N Y
14 C9 H9 C H sing 1.08 N N
15 C8 N2 C N sing 1.39 N N
16 C8 C7 C C doub 1.4 N Y
17 N2 C17 N C sing 1.47 N N
18 N2 C14 N C sing 1.47 N N
19 C17 C16 C C sing 1.53 N N
20 C17 H171 C H sing 1.09 N N
21 C17 H172 C H sing 1.09 N N
22 C16 N3 C N sing 1.47 N N
23 C16 H161 C H sing 1.09 N N
24 C16 H162 C H sing 1.09 N N
25 N3 C15 N C sing 1.47 N N
26 N3 HN3 N H sing 1.01 N N
27 C15 C14 C C sing 1.53 N N
28 C15 H151 C H sing 1.09 N N
29 C15 H152 C H sing 1.09 N N
30 C14 H141 C H sing 1.09 N N
31 C14 H142 C H sing 1.09 N N
32 C7 F1 C F sing 1.35 N N
33 C7 C6 C C sing 1.37 N Y
34 C6 C5 C C doub 1.4 N Y
35 C6 H6 C H sing 1.08 N N
36 C5 C4 C C sing 1.47 N N
37 C4 O3 C O doub 1.22 N N
38 C11 C12 C C sing 1.53 N N
39 C11 C13 C C sing 1.53 N N
40 C11 H11 C H sing 1.09 N N
41 C12 C13 C C sing 1.53 N N
42 C12 H121 C H sing 1.09 N N
43 C12 H122 C H sing 1.09 N N
44 C13 H131 C H sing 1.09 N N
45 C13 H132 C H sing 1.09 N N



CPF : Used in PDB Entries

Total Number of PDB Entries: 8
Ligand Code PDB Entry ID Type Total Distinct
CPF 1oye Open in New Window Bound ligand 1 1
CPF 1t9u Open in New Window Bound ligand 2 1
CPF 2xct Open in New Window Bound ligand 4 1
CPF 4bvv Open in New Window Bound ligand 1 1
CPF 4kra Open in New Window Bound ligand 1 1
CPF 5btc Open in New Window Bound ligand 2 1
CPF 8gjl Open in New Window Bound ligand 1 1
CPF 8vty Open in New Window Bound ligand 2 1