Chemical Components in the PDB

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1NG : Summary

Code

1NG

One-letter code

X

Molecule name

1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(pyrrolidin-1-yl)-2-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}ethanone
OpenEye OEToolkits 1.6.1 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone

Formula

C20 H22 F3 N3 O

Formal charge

0

Molecular weight

377.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1nn(c2c1CCCC2)c3ccc(cc3)CC(=O)N4CCCC4
SMILES CACTVS 3.352 FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
SMILES OpenEye OEToolkits 1.6.1 c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
Canonical SMILES CACTVS 3.352 FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4

IUPAC InChI

InChI=1S/C20H22F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-9-7-14(8-10-15)13-18(27)25-11-3-4-12-25/h7-10H,1-6,11-13H2

IUPAC InChI key

PGXLUSOTMSRODM-UHFFFAOYSA-N
1NG

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



1NG : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F1 F F1 N N N 0 -4.32 3.083 -0.032
2 C2 C C2 N N N 0 -4.844 1.786 -0.068
3 F3 F F3 N N N 0 -5.699 1.598 1.024
4 F4 F F4 N N N 0 -5.559 1.605 -1.257
5 C5 C C5 N Y N 0 -3.717 0.788 -0.002
6 N6 N N6 N Y N 0 -2.448 1.069 0.17
7 N7 N N7 N Y N 0 -1.727 -0.134 0.174
8 C8 C C8 N Y N 0 -2.605 -1.14 0.0
9 C9 C C9 N N N 0 -2.321 -2.62 -0.064
10 C10 C C10 N N N 0 -3.64 -3.374 0.144
11 C11 C C11 N N N 0 -4.709 -2.804 -0.792
12 C12 C C12 N N N 0 -5.103 -1.398 -0.323
13 C13 C C13 N Y N 0 -3.844 -0.596 -0.107
14 C14 C C14 N Y N 0 -0.34 -0.265 0.329
15 C15 C C15 N Y N 0 0.366 -1.164 -0.458
16 C16 C C16 N Y N 0 1.733 -1.291 -0.302
17 C17 C C17 N Y N 0 2.397 -0.524 0.637
18 C18 C C18 N N N 0 3.888 -0.665 0.804
19 C19 C C19 N N N 0 4.59 0.302 -0.113
20 O20 O O20 N N N 0 3.944 1.034 -0.832
21 N21 N N21 N N N 0 5.937 0.354 -0.135
22 C22 C C22 N N N 0 6.747 1.247 -0.978
23 C23 C C23 N N N 0 8.229 0.935 -0.683
24 C24 C C24 N N N 0 8.174 -0.505 -0.108
25 C25 C C25 N N N 0 6.842 -0.469 0.687
26 C26 C C26 N Y N 0 1.696 0.372 1.423
27 C27 C C27 N Y N 0 0.331 0.507 1.268
28 H9 H H9 N N N 0 -1.905 -2.872 -1.039
29 H9A H H9A N N N 0 -1.615 -2.893 0.719
30 H10 H H10 N N N 0 -3.493 -4.431 -0.075
31 H10A H H10A N N N 0 -3.965 -3.259 1.179
32 H11 H H11 N N N 0 -4.313 -2.75 -1.806
33 H11A H H11A N N N 0 -5.586 -3.45 -0.779
34 H12 H H12 N N N 0 -5.722 -0.918 -1.081
35 H12A H H12A N N N 0 -5.656 -1.465 0.614
36 H15 H H15 N N N 0 -0.152 -1.764 -1.191
37 H16 H H16 N N N 0 2.283 -1.99 -0.915
38 H18 H H18 N N N 0 4.16 -0.448 1.837
39 H18A H H18A N N N 0 4.187 -1.684 0.556
40 H22 H H22 N N N 0 6.531 1.06 -2.03
41 H22A H H22A N N N 0 6.53 2.286 -0.732
42 H23 H H23 N N N 0 8.818 0.962 -1.599
43 H23A H H23A N N N 0 8.63 1.63 0.055
44 H24 H H24 N N N 0 8.135 -1.244 -0.908
45 H24A H H24A N N N 0 9.018 -0.693 0.556
46 H25 H H25 N N N 0 6.992 -0.009 1.663
47 H25A H H25A N N N 0 6.441 -1.477 0.8
48 H26 H H26 N N N 0 2.218 0.97 2.156
49 H27 H H27 N N N 0 -0.216 1.211 1.879



1NG : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F1 C2 F C sing 1.4 N N
2 C2 F3 C F sing 1.4 N N
3 C2 F4 C F sing 1.4 N N
4 C2 C5 C C sing 1.51 N N
5 C5 N6 C N doub 1.31 N Y
6 C5 C13 C C sing 1.39 N Y
7 N6 N7 N N sing 1.4 N Y
8 N7 C8 N C sing 1.35 N Y
9 N7 C14 N C sing 1.4 N Y
10 C8 C9 C C sing 1.51 N N
11 C8 C13 C C doub 1.36 N Y
12 C9 C10 C C sing 1.53 N N
13 C10 C11 C C sing 1.53 N N
14 C11 C12 C C sing 1.53 N N
15 C12 C13 C C sing 1.51 N N
16 C14 C15 C C doub 1.39 N Y
17 C14 C27 C C sing 1.39 N Y
18 C15 C16 C C sing 1.38 N Y
19 C16 C17 C C doub 1.38 N Y
20 C17 C18 C C sing 1.51 N N
21 C17 C26 C C sing 1.38 N Y
22 C18 C19 C C sing 1.51 N N
23 C19 O20 C O doub 1.21 N N
24 C19 N21 C N sing 1.35 N N
25 N21 C22 N C sing 1.47 N N
26 N21 C25 N C sing 1.47 N N
27 C22 C23 C C sing 1.54 N N
28 C23 C24 C C sing 1.55 N N
29 C24 C25 C C sing 1.55 N N
30 C26 C27 C C doub 1.38 N Y
31 C9 H9 C H sing 1.09 N N
32 C9 H9A C H sing 1.09 N N
33 C10 H10 C H sing 1.09 N N
34 C10 H10A C H sing 1.09 N N
35 C11 H11 C H sing 1.09 N N
36 C11 H11A C H sing 1.09 N N
37 C12 H12 C H sing 1.09 N N
38 C12 H12A C H sing 1.09 N N
39 C15 H15 C H sing 1.08 N N
40 C16 H16 C H sing 1.08 N N
41 C18 H18 C H sing 1.09 N N
42 C18 H18A C H sing 1.09 N N
43 C22 H22 C H sing 1.09 N N
44 C22 H22A C H sing 1.09 N N
45 C23 H23 C H sing 1.09 N N
46 C23 H23A C H sing 1.09 N N
47 C24 H24 C H sing 1.09 N N
48 C24 H24A C H sing 1.09 N N
49 C25 H25 C H sing 1.09 N N
50 C25 H25A C H sing 1.09 N N
51 C26 H26 C H sing 1.08 N N
52 C27 H27 C H sing 1.08 N N



1NG : Used in PDB Entries

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