Chemical Components in the PDB

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L5X : Summary

Code

L5X

One-letter code

X

Molecule name

3-{[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino}phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino}phenol
OpenEye OEToolkits 2.0.7 3-[[(5~{S})-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenol

Formula

C10 H12 N2 O S

Formal charge

0

Molecular weight

208.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1CN=C(Nc2cc(O)ccc2)S1
SMILES CACTVS 3.385 C[CH]1CN=C(Nc2cccc(O)c2)S1
SMILES OpenEye OEToolkits 2.0.7 CC1CN=C(S1)Nc2cccc(c2)O
Canonical SMILES CACTVS 3.385 C[C@H]1CN=C(Nc2cccc(O)c2)S1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CN=C(S1)Nc2cccc(c2)O

IUPAC InChI

InChI=1S/C10H12N2OS/c1-7-6-11-10(14-7)12-8-3-2-4-9(13)5-8/h2-5,7,13H,6H2,1H3,(H,11,12)/t7-/m0/s1

IUPAC InChI key

WAICHRCMCQSSEP-ZETCQYMHSA-N
L5X

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

2022-02-28

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned



L5X : 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 C1 N N N 0 4.421 -0.559 1.019
2 C02 C C2 S N N 0 3.419 -0.697 -0.129
3 C03 C C3 N N N 0 2.19 -1.505 0.319
4 C05 C C4 N N N 0 1.043 0.5 -0.183
5 C07 C C5 N Y N 0 -1.331 0.866 -0.086
6 C08 C C6 N Y N 0 -2.312 1.717 0.408
7 C09 C C7 N Y N 0 -3.591 1.243 0.629
8 C10 C C8 N Y N 0 -3.897 -0.077 0.36
9 C11 C C9 N Y N 0 -2.921 -0.932 -0.133
10 C13 C C10 N Y N 0 -1.638 -0.458 -0.362
11 N04 N N1 N N N 0 0.983 -0.715 0.23
12 N06 N N2 N N N 0 -0.036 1.346 -0.309
13 O12 O O1 N N N 0 -3.224 -2.23 -0.396
14 S14 S S1 N N N 0 2.715 0.925 -0.568
15 H1 H H1 N N N 0 4.747 -1.548 1.339
16 H2 H H2 N N N 0 5.283 0.016 0.681
17 H3 H H3 N N N 0 3.947 -0.045 1.855
18 H4 H H4 N N N 0 3.89 -1.162 -0.995
19 H5 H H5 N N N 0 2.089 -2.384 -0.318
20 H6 H H6 N N N 0 2.331 -1.826 1.351
21 H7 H H7 N N N 0 -2.075 2.749 0.619
22 H8 H H8 N N N 0 -4.352 1.906 1.013
23 H9 H H9 N N N 0 -4.898 -0.445 0.534
24 H10 H H10 N N N 0 -0.877 -1.122 -0.745
25 H11 H H11 N N N 0 0.101 2.275 -0.553
26 H12 H H12 N N N 0 -3.535 -2.386 -1.298



L5X : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O12 C11 O C sing 1.36 N N
2 C11 C10 C C doub 1.39 N Y
3 C11 C13 C C sing 1.39 N Y
4 C10 C09 C C sing 1.38 N Y
5 C13 C07 C C doub 1.39 N Y
6 C09 C08 C C doub 1.38 N Y
7 C07 C08 C C sing 1.39 N Y
8 C07 N06 C N sing 1.4 N N
9 S14 C05 S C sing 1.77 N N
10 S14 C02 S C sing 1.82 N N
11 N06 C05 N C sing 1.38 N N
12 C05 N04 C N doub 1.28 N N
13 C02 C03 C C sing 1.54 N N
14 C02 C01 C C sing 1.53 N N
15 N04 C03 N C sing 1.45 N N
16 C01 H1 C H sing 1.09 N N
17 C01 H2 C H sing 1.09 N N
18 C01 H3 C H sing 1.09 N N
19 C02 H4 C H sing 1.09 N N
20 C03 H5 C H sing 1.09 N N
21 C03 H6 C H sing 1.09 N N
22 C08 H7 C H sing 1.08 N N
23 C09 H8 C H sing 1.08 N N
24 C10 H9 C H sing 1.08 N N
25 C13 H10 C H sing 1.08 N N
26 N06 H11 N H sing 0.97 N N
27 O12 H12 O H sing 0.97 N N



L5X : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
L5X 7u3i Open in New Window Bound ligand 2 1