Chemical Components in the PDB

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WMS : Summary

Code

WMS

One-letter code

X

Molecule name

5-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
OpenEye OEToolkits 2.0.7 5-fluoranyl-~{N}-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine

Formula

C10 H10 F N3 S

Formal charge

0

Molecular weight

223.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ncc(s1)CNc2cc(cnc2)F
SMILES CACTVS 3.385 Cc1sc(CNc2cncc(F)c2)cn1
SMILES OpenEye OEToolkits 2.0.7 Cc1ncc(s1)CNc2cc(cnc2)F
Canonical SMILES CACTVS 3.385 Cc1sc(CNc2cncc(F)c2)cn1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ncc(s1)CNc2cc(cnc2)F

IUPAC InChI

InChI=1S/C10H10FN3S/c1-7-13-5-10(15-7)6-14-9-2-8(11)3-12-4-9/h2-5,14H,6H2,1H3

IUPAC InChI key

SSOIKBIBPGCZFT-UHFFFAOYSA-N
WMS

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned



WMS : Atoms of Molecule

Total Number of Atoms: 25
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 5.565 0.885 -0.327
2 C02 C C2 N Y N 0 4.202 0.354 0.035
3 C04 C C3 N Y N 0 2.575 -0.358 1.376
4 C05 C C4 N Y N 0 1.902 -0.501 0.231
5 C06 C C5 N N N 0 0.489 -1.005 0.09
6 C08 C C6 N Y N 0 -1.817 -0.096 0.052
7 C09 C C7 N Y N 0 -2.313 -1.383 -0.115
8 C11 C C8 N Y N 0 -4.483 -0.61 -0.154
9 C12 C C9 N Y N 0 -4.066 0.701 0.006
10 C14 C C10 N Y N 0 -2.71 0.97 0.117
11 F13 F F1 N N N 0 -4.969 1.704 0.063
12 N03 N N1 N Y N 0 3.802 0.103 1.236
13 N07 N N2 N N N 0 -0.441 0.124 0.16
14 N10 N N3 N Y N 0 -3.61 -1.597 -0.211
15 S15 S S1 N Y N 0 2.958 0.005 -1.086
16 H1 H H1 N N N 0 6.246 0.051 -0.499
17 H2 H H2 N N N 0 5.492 1.487 -1.233
18 H3 H H3 N N N 0 5.944 1.501 0.489
19 H4 H H4 N N N 0 2.149 -0.601 2.339
20 H5 H H5 N N N 0 0.377 -1.509 -0.87
21 H6 H H6 N N N 0 0.271 -1.706 0.896
22 H7 H H7 N N N 0 -1.629 -2.217 -0.167
23 H8 H H8 N N N 0 -5.538 -0.827 -0.237
24 H9 H H9 N N N 0 -2.356 1.982 0.252
25 H10 H H10 N N N 0 -0.102 1.025 0.28



WMS : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 N10 C N doub 1.32 N Y
2 C11 C12 C C sing 1.38 N Y
3 N10 C09 N C sing 1.32 N Y
4 C09 C08 C C doub 1.39 N Y
5 C12 F13 C F sing 1.35 N N
6 C12 C14 C C doub 1.39 N Y
7 C08 C14 C C sing 1.39 N Y
8 C08 N07 C N sing 1.4 N N
9 N07 C06 N C sing 1.46 N N
10 C06 C05 C C sing 1.51 N N
11 C04 C05 C C doub 1.34 N Y
12 C04 N03 C N sing 1.32 N Y
13 C05 S15 C S sing 1.76 N Y
14 N03 C02 N C doub 1.29 N Y
15 S15 C02 S C sing 1.71 N Y
16 C02 C01 C C sing 1.51 N N
17 C01 H1 C H sing 1.09 N N
18 C01 H2 C H sing 1.09 N N
19 C01 H3 C H sing 1.09 N N
20 C04 H4 C H sing 1.08 N N
21 C06 H5 C H sing 1.09 N N
22 C06 H6 C H sing 1.09 N N
23 C09 H7 C H sing 1.08 N N
24 C11 H8 C H sing 1.08 N N
25 C14 H9 C H sing 1.08 N N
26 N07 H10 N H sing 0.97 N N



WMS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WMS 5rwf Open in New Window Bound ligand 1 1