Chemical Components in the PDB

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MT8 : Summary

Code

MT8

One-letter code

X

Molecule name

(1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Formula

C13 H15 N O2

Formal charge

0

Molecular weight

217.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3N2c1c(cccc1C(O)(CC2)C)CC3
SMILES CACTVS 3.370 C[C]1(O)CCN2C(=O)CCc3cccc1c23
SMILES OpenEye OEToolkits 1.7.6 CC1(CCN2c3c1cccc3CCC2=O)O
Canonical SMILES CACTVS 3.370 C[C@@]1(O)CCN2C(=O)CCc3cccc1c23
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]1(CCN2c3c1cccc3CCC2=O)O

IUPAC InChI

InChI=1S/C13H15NO2/c1-13(16)7-8-14-11(15)6-5-9-3-2-4-10(13)12(9)14/h2-4,16H,5-8H2,1H3/t13-/m1/s1

IUPAC InChI key

FHMNDLFMEHZYLO-CYBMUJFWSA-N
MT8

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-05

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



MT8 : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 R N N 0 -2.03 0.692 0.067
2 C10 C C10 N N N 0 2.557 -1.367 -0.252
3 C11 C C11 N Y N 0 1.062 -1.501 -0.132
4 C12 C C12 N Y N 0 0.493 -2.759 -0.085
5 C13 C C13 N Y N 0 -0.88 -2.894 0.01
6 C14 C C14 N Y N 0 -1.683 -1.771 0.056
7 C15 C C15 N Y N 0 0.257 -0.369 -0.072
8 C2 C C2 N N N 0 -1.263 1.928 0.536
9 C20 C C20 N Y N 0 -1.121 -0.507 0.013
10 C3 C C3 N N N 0 -0.0010 2.08 -0.323
11 C6 C C6 N N N 0 -3.178 0.411 1.039
12 C8 C C8 N N N 0 2.164 1.056 0.109
13 C9 C C9 N N N 0 3.03 -0.115 0.483
14 H10 H H10 N N N 0 2.831 -1.294 -1.305
15 H10A H H10A N N N 0 3.035 -2.245 0.184
16 H12 H H12 N N N 0 1.12 -3.637 -0.123
17 H13 H H13 N N N 0 -1.324 -3.878 0.049
18 H14 H H14 N N N 0 -2.755 -1.881 0.125
19 H2 H H2 N N N 0 -1.89 2.812 0.425
20 H2A H H2A N N N 0 -0.98 1.806 1.582
21 H3 H H3 N N N 0 -0.277 2.137 -1.376
22 H3A H H3A N N N 0 0.537 2.982 -0.032
23 H6 H H6 N N N 0 -3.734 -0.464 0.702
24 H6A H H6A N N N 0 -2.774 0.224 2.034
25 H6B H H6B N N N 0 -3.844 1.273 1.073
26 H9 H H9 N N N 0 4.064 0.097 0.208
27 H9A H H9A N N N 0 2.97 -0.282 1.558
28 HO1 H HO1 N N N 0 -3.175 1.686 -1.276
29 N7 N N7 N N N 0 0.844 0.901 -0.094
30 O1 O O1 N N N 0 -2.565 0.937 -1.236
31 O8 O O8 N N N 0 2.662 2.155 -0.01



MT8 : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O sing 1.43 N N
2 C1 C2 C C sing 1.53 N N
3 C1 C6 C C sing 1.53 N N
4 C1 C20 C C sing 1.51 N N
5 C2 C3 C C sing 1.53 N N
6 C3 N7 C N sing 1.47 N N
7 N7 C8 N C sing 1.34 N N
8 N7 C15 N C sing 1.4 N N
9 C8 O8 C O doub 1.21 N N
10 C8 C9 C C sing 1.5 N N
11 C9 C10 C C sing 1.53 N N
12 C10 C11 C C sing 1.51 N N
13 C11 C12 C C doub 1.38 N Y
14 C11 C15 C C sing 1.39 N Y
15 C12 C13 C C sing 1.38 N Y
16 C13 C14 C C doub 1.38 N Y
17 C14 C20 C C sing 1.38 N Y
18 C15 C20 C C doub 1.39 N Y
19 O1 HO1 O H sing 0.97 N N
20 C2 H2 C H sing 1.09 N N
21 C2 H2A C H sing 1.09 N N
22 C3 H3 C H sing 1.09 N N
23 C3 H3A C H sing 1.09 N N
24 C6 H6 C H sing 1.09 N N
25 C6 H6A C H sing 1.09 N N
26 C6 H6B C H sing 1.09 N N
27 C9 H9 C H sing 1.09 N N
28 C9 H9A C H sing 1.09 N N
29 C10 H10 C H sing 1.09 N N
30 C10 H10A C H sing 1.09 N N
31 C12 H12 C H sing 1.08 N N
32 C13 H13 C H sing 1.08 N N
33 C14 H14 C H sing 1.08 N N



MT8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
MT8 3zlw Open in New Window Bound ligand 1 1