Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DT7 : Summary

Code

DT7

One-letter code

X

Molecule name

6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 11.02 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide
OpenEye OEToolkits 1.6.1 (2R)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide

Formula

C11 H16 N2 O4 S

Formal charge

0

Molecular weight

272.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=S(=O)(N)N2Cc1c(cc(OC)c(OC)c1)CC2
SMILES CACTVS 3.352 COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)N
Canonical SMILES CACTVS 3.352 COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(cc1OC)C[N@@](CC2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C11H16N2O4S/c1-16-10-5-8-3-4-13(18(12,14)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,15)

IUPAC InChI key

YDCHIXAESCPAOW-UHFFFAOYSA-N
DT7

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



DT7 : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 4.395 2.395 0.427
2 CAB C CAB N N N 0 3.416 -3.111 -0.05
3 NAD N NAD N N N 0 -4.527 -0.689 -0.739
4 OAE O OAE N N N 0 -3.865 1.096 0.832
5 OAF O OAF N N N 0 -3.158 -1.268 1.231
6 CAG C CAG N Y N 0 1.91 1.42 -0.005
7 CAH C CAH N Y N 0 1.429 -1.285 -0.247
8 CAI C CAI N N N 0 -0.479 1.999 -0.316
9 CAJ C CAJ N N N 0 -1.704 1.435 -1.033
10 OAK O OAK N N N 0 4.223 0.981 0.315
11 OAL O OAL N N N 0 3.742 -1.726 0.084
12 CAM C CAM N Y N 0 0.615 0.967 -0.23
13 CAN C CAN N Y N 0 2.96 0.527 0.098
14 CAO C CAO N Y N 0 2.718 -0.838 -0.021
15 CAP C CAP N Y N 0 0.379 -0.384 -0.357
16 CAQ C CAQ N N N 0 -0.997 -0.94 -0.631
17 NAR N NAR N N N 0 -2.0 0.115 -0.453
18 SAS S SAS N N N 0 -3.41 -0.168 0.368
19 HAA H HAA N N N 0 5.447 2.621 0.599
20 HAAA H HAAA N N N 0 4.066 2.875 -0.495
21 HAAB H HAAB N N N 0 3.802 2.768 1.262
22 HAB H HAB N N N 0 2.975 -3.287 -1.031
23 HABA H HABA N N N 0 4.321 -3.709 0.054
24 HABB H HABB N N N 0 2.704 -3.393 0.725
25 HNAD H HNAD N N N 0 -5.346 -0.187 -0.875
26 HNAA H HNAA N N N 0 -4.361 -1.495 -1.253
27 HAG H HAG N N N 0 2.097 2.48 0.085
28 HAH H HAH N N N 0 1.238 -2.344 -0.338
29 HAI H HAI N N N 0 -0.111 2.867 -0.864
30 HAIA H HAIA N N N 0 -0.762 2.306 0.691
31 HAJ H HAJ N N N 0 -2.555 2.101 -0.889
32 HAJA H HAJA N N N 0 -1.493 1.331 -2.098
33 HAQ H HAQ N N N 0 -1.04 -1.313 -1.654
34 HAQA H HAQA N N N 0 -1.202 -1.757 0.061



DT7 : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA OAK C O sing 1.43 N N
2 CAB OAL C O sing 1.43 N N
3 NAD SAS N S sing 1.66 N N
4 OAE SAS O S doub 1.42 N N
5 OAF SAS O S doub 1.42 N N
6 CAG CAM C C doub 1.39 N Y
7 CAG CAN C C sing 1.38 N Y
8 CAH CAO C C sing 1.38 N Y
9 CAH CAP C C doub 1.39 N Y
10 CAI CAJ C C sing 1.53 N N
11 CAI CAM C C sing 1.51 N N
12 CAJ NAR C N sing 1.47 N N
13 OAK CAN O C sing 1.36 N N
14 OAL CAO O C sing 1.36 N N
15 CAM CAP C C sing 1.38 N Y
16 CAN CAO C C doub 1.39 N Y
17 CAP CAQ C C sing 1.51 N N
18 CAQ NAR C N sing 1.47 N N
19 NAR SAS N S sing 1.66 N N
20 CAA HAA C H sing 1.09 N N
21 CAA HAAA C H sing 1.09 N N
22 CAA HAAB C H sing 1.09 N N
23 CAB HAB C H sing 1.09 N N
24 CAB HABA C H sing 1.09 N N
25 CAB HABB C H sing 1.09 N N
26 NAD HNAD N H sing 0.97 N N
27 NAD HNAA N H sing 0.97 N N
28 CAG HAG C H sing 1.08 N N
29 CAH HAH C H sing 1.08 N N
30 CAI HAI C H sing 1.09 N N
31 CAI HAIA C H sing 1.09 N N
32 CAJ HAJ C H sing 1.09 N N
33 CAJ HAJA C H sing 1.09 N N
34 CAQ HAQ C H sing 1.09 N N
35 CAQ HAQA C H sing 1.09 N N



DT7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
DT7 3igp Open in New Window Bound ligand 2 1