Chemical Components in the PDB

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36G : Summary

Code

36G

One-letter code

X

Molecule name

N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-methoxyphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide
OpenEye OEToolkits 1.9.2 N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxamide

Formula

C17 H18 N2 O2

Formal charge

0

Molecular weight

282.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1OC)N3c2ccccc2CCC3
SMILES CACTVS 3.385 COc1ccccc1NC(=O)N2CCCc3ccccc23
SMILES OpenEye OEToolkits 1.9.2 COc1ccccc1NC(=O)N2CCCc3c2cccc3
Canonical SMILES CACTVS 3.385 COc1ccccc1NC(=O)N2CCCc3ccccc23
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccccc1NC(=O)N2CCCc3c2cccc3

IUPAC InChI

InChI=1S/C17H18N2O2/c1-21-16-11-5-3-9-14(16)18-17(20)19-12-6-8-13-7-2-4-10-15(13)19/h2-5,7,9-11H,6,8,12H2,1H3,(H,18,20)

IUPAC InChI key

VGJHYDGTJKYGLB-UHFFFAOYSA-N
36G

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-18

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



36G : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAF C CAF N N N 0 -1.264 -1.847 0.791
2 CAE C CAE N N N 0 -2.219 -2.617 -0.131
3 CAC C CAC N Y N 0 -3.651 -0.577 -0.076
4 CAB C CAB N Y N 0 -4.847 0.058 -0.365
5 CAA C CAA N Y N 0 -4.895 1.433 -0.489
6 CAI C CAI N Y N 0 -3.746 2.185 -0.326
7 CAJ C CAJ N Y N 0 -2.549 1.56 -0.039
8 CAK C CAK N Y N 0 -2.499 0.177 0.086
9 CAO C CAO N N N 0 -0.118 0.249 0.257
10 OAT O OAT N N N 0 -0.14 1.429 -0.033
11 NAP N NAP N N N 0 1.06 -0.373 0.466
12 CA0 C CA0 N N N 0 -3.635 -2.076 0.061
13 CAQ C CAQ N Y N 0 2.262 0.317 0.259
14 CAU C CAU N Y N 0 2.31 1.694 0.415
15 CAV C CAV N Y N 0 3.497 2.372 0.21
16 CAW C CAW N Y N 0 4.638 1.681 -0.15
17 CAS C CAS N Y N 0 4.599 0.308 -0.308
18 CAR C CAR N Y N 0 3.414 -0.38 -0.099
19 NAH N NAH N N N 0 -1.272 -0.439 0.369
20 OAG O OAG N N N 0 3.375 -1.731 -0.248
21 CAH C CAH N N N 0 4.594 -2.378 -0.616
22 HAF1 H HAF1 N N N 0 -1.605 -1.924 1.823
23 HAF2 H HAF2 N N N 0 -0.257 -2.253 0.702
24 HAE1 H HAE1 N N N 0 -1.913 -2.481 -1.168
25 HAE2 H HAE2 N N N 0 -2.195 -3.677 0.123
26 HA01 H HA01 N N N 0 -4.292 -2.513 -0.691
27 HA02 H HA02 N N N 0 -3.994 -2.351 1.053
28 HAB H HAB N N N 0 -5.747 -0.525 -0.493
29 HAA H HAA N N N 0 -5.831 1.921 -0.715
30 HAI H HAI N N N 0 -3.785 3.26 -0.423
31 HAJ H HAJ N N N 0 -1.651 2.147 0.089
32 HAP H HAP N N N 0 1.075 -1.297 0.76
33 HAU H HAU N N N 0 1.419 2.237 0.696
34 HAV H HAV N N N 0 3.532 3.445 0.332
35 HAW H HAW N N N 0 5.564 2.215 -0.31
36 HAS H HAS N N N 0 5.492 -0.229 -0.59
37 HAH1 H HAH1 N N N 0 4.424 -3.452 -0.701
38 HAH2 H HAH2 N N N 0 4.938 -1.988 -1.574
39 HAH3 H HAH3 N N N 0 5.35 -2.19 0.146



36G : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAF CAE C C sing 1.53 N N
2 CAF NAH C N sing 1.47 N N
3 CAE CA0 C C sing 1.53 N N
4 CAC CAB C C sing 1.38 N Y
5 CAC CAK C C doub 1.39 N Y
6 CAC CA0 C C sing 1.51 N N
7 CAB CAA C C doub 1.38 N Y
8 CAA CAI C C sing 1.38 N Y
9 CAI CAJ C C doub 1.38 N Y
10 CAJ CAK C C sing 1.39 N Y
11 CAK NAH C N sing 1.4 N N
12 CAO OAT C O doub 1.22 N N
13 CAO NAP C N sing 1.35 N N
14 CAO NAH C N sing 1.35 N N
15 NAP CAQ N C sing 1.4 N N
16 CAQ CAU C C sing 1.39 N Y
17 CAQ CAR C C doub 1.39 N Y
18 CAU CAV C C doub 1.38 N Y
19 CAV CAW C C sing 1.38 N Y
20 CAW CAS C C doub 1.38 N Y
21 CAS CAR C C sing 1.39 N Y
22 CAR OAG C O sing 1.36 N N
23 OAG CAH O C sing 1.43 N N
24 CAF HAF1 C H sing 1.09 N N
25 CAF HAF2 C H sing 1.09 N N
26 CAE HAE1 C H sing 1.09 N N
27 CAE HAE2 C H sing 1.09 N N
28 CA0 HA01 C H sing 1.09 N N
29 CA0 HA02 C H sing 1.09 N N
30 CAB HAB C H sing 1.08 N N
31 CAA HAA C H sing 1.08 N N
32 CAI HAI C H sing 1.08 N N
33 CAJ HAJ C H sing 1.08 N N
34 NAP HAP N H sing 0.97 N N
35 CAU HAU C H sing 1.08 N N
36 CAV HAV C H sing 1.08 N N
37 CAW HAW C H sing 1.08 N N
38 CAS HAS C H sing 1.08 N N
39 CAH HAH1 C H sing 1.09 N N
40 CAH HAH2 C H sing 1.09 N N
41 CAH HAH3 C H sing 1.09 N N



36G : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
36G 4bo4 Open in New Window Bound ligand 2 1