Chemical Components in the PDB

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0T0 : Summary

Code

0T0

One-letter code

X

Molecule name

3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide
OpenEye OEToolkits 1.7.6 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-benzamide

Formula

C17 H18 N2 O3 S

Formal charge

0

Molecular weight

330.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
SMILES CACTVS 3.370 CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
SMILES OpenEye OEToolkits 1.7.6 CNC(=O)c1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2
Canonical SMILES CACTVS 3.370 CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
Canonical SMILES OpenEye OEToolkits 1.7.6 CNC(=O)c1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2

IUPAC InChI

InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)

IUPAC InChI key

PBBCJGRZQLBCCD-UHFFFAOYSA-N
0T0

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-24

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned



0T0 : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAN C CAN N N N 0 -1.362 1.502 -0.056
2 CAM C CAM N N N 0 -2.756 1.944 -0.497
3 CAT C CAT N Y N 0 -3.818 1.085 0.138
4 CAJ C CAJ N Y N 0 -5.11 1.593 0.194
5 CAE C CAE N Y N 0 -6.131 0.854 0.754
6 CAF C CAF N Y N 0 -5.869 -0.404 1.263
7 CAK C CAK N Y N 0 -4.587 -0.91 1.212
8 CAU C CAU N Y N 0 -3.557 -0.165 0.653
9 CAO C CAO N N N 0 -2.174 -0.765 0.653
10 NAV N NAV N N N 0 -1.286 0.038 -0.194
11 SAW S SAW N N N 0 -0.242 -0.672 -1.264
12 OAC O OAC N N N 0 -0.777 -1.956 -1.556
13 OAD O OAD N N N 0 0.033 0.3 -2.263
14 CAS C CAS N Y N 0 1.274 -0.948 -0.409
15 CAL C CAL N Y N 0 2.251 0.026 -0.408
16 CAI C CAI N Y N 0 1.479 -2.138 0.266
17 CAG C CAG N Y N 0 2.666 -2.362 0.941
18 CAH C CAH N Y N 0 3.653 -1.398 0.945
19 CAR C CAR N Y N 0 3.449 -0.191 0.275
20 CAQ C CAQ N N N 0 4.502 0.846 0.275
21 OAB O OAB N N N 0 4.321 1.896 -0.31
22 NAP N NAP N N N 0 5.663 0.627 0.923
23 CAA C CAA N N N 0 6.707 1.654 0.923
24 H1 H H1 N N N 0 -0.609 1.972 -0.688
25 H2 H H2 N N N 0 -1.198 1.783 0.985
26 H3 H H3 N N N 0 -2.913 2.982 -0.204
27 H4 H H4 N N N 0 -2.831 1.863 -1.582
28 H5 H H5 N N N 0 -5.317 2.576 -0.204
29 H6 H H6 N N N 0 -7.132 1.258 0.795
30 H7 H H7 N N N 0 -6.666 -0.989 1.7
31 H8 H H8 N N N 0 -4.382 -1.894 1.608
32 H9 H H9 N N N 0 -1.786 -0.782 1.671
33 H10 H H10 N N N 0 -2.22 -1.783 0.266
34 H11 H H11 N N N 0 2.09 0.955 -0.936
35 H12 H H12 N N N 0 0.71 -2.896 0.266
36 H13 H H13 N N N 0 2.82 -3.293 1.466
37 H14 H H14 N N N 0 4.579 -1.574 1.473
38 H15 H H15 N N N 0 5.808 -0.212 1.389
39 H16 H H16 N N N 0 7.013 1.862 -0.102
40 H17 H H17 N N N 0 6.32 2.566 1.378
41 H18 H H18 N N N 0 7.566 1.3 1.494



0T0 : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA NAP C N sing 1.46 N N
2 NAP CAQ N C sing 1.35 N N
3 CAQ OAB C O doub 1.22 N N
4 CAQ CAR C C sing 1.48 N N
5 CAE CAJ C C doub 1.38 N Y
6 CAE CAF C C sing 1.38 N Y
7 CAJ CAT C C sing 1.39 N Y
8 CAR CAH C C doub 1.4 N Y
9 CAR CAL C C sing 1.4 N Y
10 CAH CAG C C sing 1.38 N Y
11 CAF CAK C C doub 1.38 N Y
12 CAT CAM C C sing 1.51 N N
13 CAT CAU C C doub 1.38 N Y
14 CAM CAN C C sing 1.53 N N
15 CAN NAV C N sing 1.47 N N
16 CAK CAU C C sing 1.39 N Y
17 CAL CAS C C doub 1.38 N Y
18 CAG CAI C C doub 1.38 N Y
19 CAU CAO C C sing 1.51 N N
20 NAV CAO N C sing 1.47 N N
21 NAV SAW N S sing 1.65 N N
22 CAS CAI C C sing 1.38 N Y
23 CAS SAW C S sing 1.76 N N
24 SAW OAC S O doub 1.42 N N
25 SAW OAD S O doub 1.42 N N
26 CAN H1 C H sing 1.09 N N
27 CAN H2 C H sing 1.09 N N
28 CAM H3 C H sing 1.09 N N
29 CAM H4 C H sing 1.09 N N
30 CAJ H5 C H sing 1.08 N N
31 CAE H6 C H sing 1.08 N N
32 CAF H7 C H sing 1.08 N N
33 CAK H8 C H sing 1.08 N N
34 CAO H9 C H sing 1.09 N N
35 CAO H10 C H sing 1.09 N N
36 CAL H11 C H sing 1.08 N N
37 CAI H12 C H sing 1.08 N N
38 CAG H13 C H sing 1.08 N N
39 CAH H14 C H sing 1.08 N N
40 NAP H15 N H sing 0.97 N N
41 CAA H16 C H sing 1.09 N N
42 CAA H17 C H sing 1.09 N N
43 CAA H18 C H sing 1.09 N N



0T0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0T0 4fal Open in New Window Bound ligand 1 1