Chemical Components in the PDB

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L07 : Summary

Code

L07

One-letter code

X

Molecule name

2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine
OpenEye OEToolkits 1.7.6 2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-amine

Formula

C13 H13 N3 S

Formal charge

0

Molecular weight

243.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1ccccc1c3sc(nc3c2N)CCC
SMILES CACTVS 3.370 CCCc1sc2c3ccccc3nc(N)c2n1
SMILES OpenEye OEToolkits 1.7.6 CCCc1nc2c(s1)c3ccccc3nc2N
Canonical SMILES CACTVS 3.370 CCCc1sc2c3ccccc3nc(N)c2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCc1nc2c(s1)c3ccccc3nc2N

IUPAC InChI

InChI=1S/C13H13N3S/c1-2-5-10-16-11-12(17-10)8-6-3-4-7-9(8)15-13(11)14/h3-4,6-7H,2,5H2,1H3,(H2,14,15)

IUPAC InChI key

NFYMGJSUKCDVJR-UHFFFAOYSA-N
L07

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-22

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



L07 : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C7 N N N 0 -4.308 0.33 0.802
2 C8 C C8 N N N 0 -5.824 0.45 0.634
3 C12 C C12 N Y N 0 3.947 -0.337 0.266
4 C11 C C11 N Y N 0 4.451 0.93 0.278
5 C10 C C10 N Y N 0 3.615 2.034 0.15
6 C9 C C9 N Y N 0 2.267 1.877 0.009
7 N2 N N2 N Y N 0 -1.525 -0.986 -0.305
8 N1 N N1 N Y N 0 2.042 -1.77 0.103
9 N N N N N N 0 0.307 -3.305 -0.033
10 C2 C C2 N Y N 0 1.719 0.59 -0.006
11 C3 C C3 N Y N 0 0.285 0.368 -0.154
12 C4 C C4 N Y N 0 -0.191 -0.941 -0.162
13 C5 C C5 N Y N 0 -2.155 0.124 -0.411
14 C6 C C6 N N N 0 -3.648 0.242 -0.576
15 C1 C C1 N Y N 0 2.566 -0.537 0.124
16 C C C N Y N 0 0.758 -1.996 -0.023
17 S S S N Y N 0 -1.086 1.453 -0.34
18 H1 H H1 N N N 0 -3.931 1.205 1.33
19 H2 H H2 N N N 0 -4.076 -0.568 1.374
20 H3 H H3 N N N 0 -6.057 1.348 0.062
21 H4 H H4 N N N 0 -6.202 -0.426 0.105
22 H5 H H5 N N N 0 -6.295 0.513 1.615
23 H6 H H6 N N N 0 4.61 -1.184 0.362
24 H7 H H7 N N N 0 5.515 1.078 0.388
25 H8 H H8 N N N 0 4.037 3.028 0.163
26 H9 H H9 N N N 0 1.626 2.74 -0.089
27 H10 H H10 N N N 0 0.939 -4.036 0.052
28 H11 H H11 N N N 0 -0.64 -3.491 -0.126
29 H12 H H12 N N N 0 -4.026 -0.634 -1.104
30 H13 H H13 N N N 0 -3.881 1.14 -1.148



L07 : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S C5 S C sing 1.71 N Y
2 S C3 S C sing 1.76 N Y
3 C9 C10 C C doub 1.36 N Y
4 C9 C2 C C sing 1.4 N Y
5 C10 C11 C C sing 1.39 N Y
6 C6 C7 C C sing 1.53 N N
7 C6 C5 C C sing 1.51 N N
8 C7 C8 C C sing 1.53 N N
9 C5 N2 C N doub 1.28 N Y
10 C2 C3 C C doub 1.46 N Y
11 C2 C1 C C sing 1.42 N Y
12 C11 C12 C C doub 1.36 N Y
13 C3 C4 C C sing 1.39 N Y
14 N2 C4 N C sing 1.34 N Y
15 C12 C1 C C sing 1.4 N Y
16 C1 N1 C N doub 1.34 N Y
17 C4 C C C doub 1.43 N Y
18 N1 C N C sing 1.31 N Y
19 C N C N sing 1.38 N N
20 C7 H1 C H sing 1.09 N N
21 C7 H2 C H sing 1.09 N N
22 C8 H3 C H sing 1.09 N N
23 C8 H4 C H sing 1.09 N N
24 C8 H5 C H sing 1.09 N N
25 C12 H6 C H sing 1.08 N N
26 C11 H7 C H sing 1.08 N N
27 C10 H8 C H sing 1.08 N N
28 C9 H9 C H sing 1.08 N N
29 N H10 N H sing 0.97 N N
30 N H11 N H sing 0.97 N N
31 C6 H12 C H sing 1.09 N N
32 C6 H13 C H sing 1.09 N N



L07 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
L07 3w3k Open in New Window Bound ligand 2 1
L07 5zsh Open in New Window Bound ligand 2 1