Chemical Components in the PDB

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QNT : Summary

Code

QNT

One-letter code

C

Molecule name

3,6-dimethylcatechol cysteine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-3-[2,5-dimethyl-3,4-bis(oxidanyl)phenyl]sulfanyl-propanoic acid

Formula

C11 H15 N O4 S

Formal charge

0

Molecular weight

257.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(SC[CH](N)C(O)=O)c(C)c(O)c1O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1O)O)C)SCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 Cc1cc(SC[C@H](N)C(O)=O)c(C)c(O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1O)O)C)SC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H15NO4S/c1-5-3-8(6(2)10(14)9(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1

IUPAC InChI key

UEMGXFDZIILASV-ZETCQYMHSA-N
QNT

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2020-07-08

Last modified at

2020-12-18

Status

Released

Obsoleted

Not Assigned



QNT : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O1 N N N 0 4.452 1.518 -0.163
2 C4 C C1 N Y N 0 3.233 -0.522 0.031
3 C5 C C2 N Y N 0 2.02 -1.185 0.111
4 O4 O O2 N N N 0 4.396 -1.226 0.059
5 C6 C C3 N Y N 0 0.833 -0.464 0.082
6 N N N1 N N N 0 -3.553 -1.446 -0.944
7 C C C4 N N N 0 -4.337 0.595 0.117
8 O O O3 N N N 0 -4.898 0.844 -0.923
9 C1 C C5 N Y N 0 0.864 0.92 -0.028
10 C2 C C6 N Y N 0 2.075 1.581 -0.108
11 C3 C C7 N Y N 0 3.26 0.865 -0.085
12 CA C C8 R N N 0 -3.335 -0.529 0.183
13 CB C C9 N N N 0 -1.919 0.047 0.105
14 SG S S1 N N N 0 -0.712 -1.305 0.183
15 C51 C C10 N N N 0 1.988 -2.687 0.23
16 C21 C C11 N N N 0 2.106 3.083 -0.233
17 H1 H H1 N N N 0 4.818 1.771 0.695
18 H2 H H2 N N N 0 4.712 -1.498 -0.813
19 H3 H H3 N N N 0 -4.457 -1.888 -0.88
20 H4 H H4 N N N 0 -3.446 -0.967 -1.826
21 H7 H H7 N N N 0 -0.059 1.48 -0.051
22 H8 H H8 N N N 0 -3.456 -1.07 1.121
23 H9 H H9 N N N 0 -1.798 0.588 -0.833
24 H10 H H10 N N N 0 -1.757 0.727 0.941
25 H11 H H11 N N N 0 2.004 -2.969 1.282
26 H12 H H12 N N N 0 1.078 -3.069 -0.235
27 H13 H H13 N N N 0 2.857 -3.11 -0.273
28 H14 H H14 N N N 0 2.082 3.36 -1.287
29 H15 H H15 N N N 0 1.24 3.508 0.274
30 H16 H H16 N N N 0 3.019 3.467 0.223
31 OXT O O4 N N Y 0 -4.607 1.318 1.216
32 H5 H H5 N N N 0 -5.257 2.028 1.125



QNT : 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 C21 C2 C C sing 1.51 N N
2 O3 C3 O C sing 1.36 N N
3 C2 C3 C C doub 1.38 N Y
4 C2 C1 C C sing 1.38 N Y
5 C3 C4 C C sing 1.39 N Y
6 C1 C6 C C doub 1.39 N Y
7 C4 O4 C O sing 1.36 N N
8 C4 C5 C C doub 1.38 N Y
9 O C O C doub 1.21 N N
10 C6 C5 C C sing 1.39 N Y
11 C6 SG C S sing 1.76 N N
12 C5 C51 C C sing 1.51 N N
13 C CA C C sing 1.51 N N
14 CB SG C S sing 1.81 N N
15 CB CA C C sing 1.53 N N
16 CA N C N sing 1.47 N N
17 O3 H1 O H sing 0.97 N N
18 O4 H2 O H sing 0.97 N N
19 N H3 N H sing 1.01 N N
20 N H4 N H sing 1.01 N N
21 C1 H7 C H sing 1.08 N N
22 CA H8 C H sing 1.09 N N
23 CB H9 C H sing 1.09 N N
24 CB H10 C H sing 1.09 N N
25 C51 H11 C H sing 1.09 N N
26 C51 H12 C H sing 1.09 N N
27 C51 H13 C H sing 1.09 N N
28 C21 H14 C H sing 1.09 N N
29 C21 H15 C H sing 1.09 N N
30 C21 H16 C H sing 1.09 N N
31 C OXT C O sing 1.34 N N
32 OXT H5 O H sing 0.97 N N



QNT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QNT 6zo3 Open in New Window Polymer component 1 1