Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

1LW : Summary

Code

1LW

One-letter code

X

Molecule name

5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
OpenEye OEToolkits 1.7.6 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine

Formula

C11 H12 N2 S

Formal charge

0

Molecular weight

204.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c3c(c(c2c1scc2)N)CCCC3
SMILES CACTVS 3.370 Nc1c2CCCCc2nc3sccc13
SMILES OpenEye OEToolkits 1.7.6 c1csc2c1c(c3c(n2)CCCC3)N
Canonical SMILES CACTVS 3.370 Nc1c2CCCCc2nc3sccc13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1csc2c1c(c3c(n2)CCCC3)N

IUPAC InChI

InChI=1S/C11H12N2S/c12-10-7-3-1-2-4-9(7)13-11-8(10)5-6-14-11/h5-6H,1-4H2,(H2,12,13)

IUPAC InChI key

PMWMMNQYOBSEDT-UHFFFAOYSA-N
1LW

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-24

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned



1LW : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N Y N 0 -2.502 1.298 -0.016
2 C02 C C02 N Y N 0 -3.501 0.438 0.0
3 S03 S S03 N Y N 0 -2.922 -1.216 0.025
4 C04 C C04 N Y N 0 -1.239 -0.699 0.014
5 C05 C C05 N Y N 0 -1.181 0.696 -0.015
6 C06 C C06 N Y N 0 0.097 1.308 -0.03
7 C07 C C07 N Y N 0 1.233 0.505 -0.015
8 C08 C C08 N Y N 0 1.091 -0.866 0.02
9 N09 N N09 N Y N 0 -0.114 -1.413 0.02
10 C10 C C10 N N N 0 2.277 -1.797 0.044
11 C11 C C11 N N N 0 3.543 -1.067 -0.398
12 C12 C C12 N N N 0 3.674 0.219 0.427
13 C13 C C13 N N N 0 2.576 1.185 -0.044
14 N14 N N14 N N N 0 0.213 2.693 -0.06
15 H011 H H011 N N N 0 -2.655 2.367 -0.032
16 H021 H H021 N N N 0 -4.545 0.718 -0.002
17 H101 H H101 N N N 0 2.415 -2.176 1.056
18 H102 H H102 N N N 0 2.091 -2.633 -0.63
19 H112 H H112 N N N 0 4.411 -1.702 -0.226
20 H111 H H111 N N N 0 3.471 -0.817 -1.456
21 H121 H H121 N N N 0 3.558 -0.01 1.486
22 H122 H H122 N N N 0 4.651 0.669 0.253
23 H132 H H132 N N N 0 2.805 1.525 -1.054
24 H131 H H131 N N N 0 2.542 2.045 0.625
25 H142 H H142 N N N 0 -0.583 3.247 -0.07
26 H141 H H141 N N N 0 1.091 3.106 -0.07



1LW : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C10 C C sing 1.53 N N
2 C11 C12 C C sing 1.53 N N
3 C10 C08 C C sing 1.51 N N
4 C12 C13 C C sing 1.54 N N
5 C08 N09 C N doub 1.32 N Y
6 C08 C07 C C sing 1.38 N Y
7 C13 C07 C C sing 1.51 N N
8 N09 C04 N C sing 1.33 N Y
9 C07 C06 C C doub 1.39 N Y
10 C04 C05 C C doub 1.4 N Y
11 C04 S03 C S sing 1.76 N Y
12 C06 C05 C C sing 1.42 N Y
13 C06 N14 C N sing 1.39 N N
14 C05 C01 C C sing 1.45 N Y
15 S03 C02 S C sing 1.75 N Y
16 C01 C02 C C doub 1.32 N Y
17 C01 H011 C H sing 1.08 N N
18 C02 H021 C H sing 1.08 N N
19 C10 H101 C H sing 1.09 N N
20 C10 H102 C H sing 1.09 N N
21 C11 H112 C H sing 1.09 N N
22 C11 H111 C H sing 1.09 N N
23 C12 H121 C H sing 1.09 N N
24 C12 H122 C H sing 1.09 N N
25 C13 H132 C H sing 1.09 N N
26 C13 H131 C H sing 1.09 N N
27 N14 H142 N H sing 0.97 N N
28 N14 H141 N H sing 0.97 N N



1LW : Used in PDB Entries

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