Chemical Components in the PDB

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QBM : Summary

Code

QBM

One-letter code

X

Molecule name

6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol
OpenEye OEToolkits 2.0.7 6-methyl-3-propylsulfanyl-1,2,4-triazin-5-ol

Formula

C7 H11 N3 O S

Formal charge

0

Molecular weight

185.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCSc1nnc(c(O)n1)C
SMILES CACTVS 3.385 CCCSc1nnc(C)c(O)n1
SMILES OpenEye OEToolkits 2.0.7 CCCSc1nc(c(nn1)C)O
Canonical SMILES CACTVS 3.385 CCCSc1nnc(C)c(O)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCSc1nc(c(nn1)C)O

IUPAC InChI

InChI=1S/C7H11N3OS/c1-3-4-12-7-8-6(11)5(2)9-10-7/h3-4H2,1-2H3,(H,8,10,11)

IUPAC InChI key

FDEFEFHFXLJEDB-UHFFFAOYSA-N
QBM

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-10

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned



QBM : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C12 C C1 N N N 0 4.918 1.099 -0.014
2 C11 C C2 N N N 0 4.02 -0.139 -0.005
3 C10 C C3 N N N 0 2.553 0.295 -0.004
4 O08 O O1 N N N 0 -3.516 -1.303 0.021
5 C02 C C4 N Y N 0 -2.381 -0.563 0.013
6 C05 C C5 N Y N 0 -2.441 0.832 0.005
7 C09 C C6 N N N 0 -3.773 1.538 0.004
8 N04 N N1 N Y N 0 -1.318 1.525 -0.002
9 N06 N N2 N Y N 0 -0.179 0.925 0.0
10 C03 C C7 N Y N 0 -0.094 -0.399 0.007
11 N01 N N3 N Y N 0 -1.19 -1.15 0.019
12 S07 S S1 N N N 0 1.49 -1.17 0.008
13 H121 H H1 N N N 0 4.713 1.689 -0.907
14 H123 H H2 N N N 0 4.718 1.7 0.873
15 H122 H H3 N N N 0 5.963 0.79 -0.015
16 H112 H H4 N N N 0 4.22 -0.741 -0.892
17 H111 H H5 N N N 0 4.225 -0.73 0.888
18 H102 H H6 N N N 0 2.352 0.896 0.883
19 H101 H H7 N N N 0 2.348 0.885 -0.897
20 HO08 H H8 N N N 0 -3.848 -1.523 -0.861
21 H091 H H9 N N N 0 -4.091 1.714 1.032
22 H093 H H10 N N N 0 -3.678 2.491 -0.516
23 H092 H H11 N N N 0 -4.512 0.919 -0.504



QBM : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C11 C C sing 1.53 N N
2 C11 C10 C C sing 1.53 N N
3 C10 S07 C S sing 1.81 N N
4 S07 C03 S C sing 1.76 N N
5 C03 N06 C N doub 1.33 N Y
6 C03 N01 C N sing 1.33 N Y
7 N06 N04 N N sing 1.29 N Y
8 N01 C02 N C doub 1.33 N Y
9 N04 C05 N C doub 1.32 N Y
10 C02 C05 C C sing 1.4 N Y
11 C02 O08 C O sing 1.35 N N
12 C05 C09 C C sing 1.51 N N
13 C12 H121 C H sing 1.09 N N
14 C12 H123 C H sing 1.09 N N
15 C12 H122 C H sing 1.09 N N
16 C11 H112 C H sing 1.09 N N
17 C11 H111 C H sing 1.09 N N
18 C10 H102 C H sing 1.09 N N
19 C10 H101 C H sing 1.09 N N
20 O08 HO08 O H sing 0.97 N N
21 C09 H091 C H sing 1.09 N N
22 C09 H093 C H sing 1.09 N N
23 C09 H092 C H sing 1.09 N N



QBM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QBM 6ujl Open in New Window Bound ligand 2 1