Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

H2G : Summary

Code

H2G

One-letter code

X

Molecule name

(2S)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol
OpenEye OEToolkits 2.0.6 (2~{S})-1-[(5-methylthiophen-2-yl)methylamino]propan-2-ol

Formula

C9 H15 N O S

Formal charge

0

Molecular weight

185.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(CC(C)O)Cc1ccc(s1)C
SMILES CACTVS 3.385 C[CH](O)CNCc1sc(C)cc1
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(s1)CNCC(C)O
Canonical SMILES CACTVS 3.385 C[C@H](O)CNCc1sc(C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(s1)CNC[C@H](C)O

IUPAC InChI

InChI=1S/C9H15NOS/c1-7(11)5-10-6-9-4-3-8(2)12-9/h3-4,7,10-11H,5-6H2,1-2H3/t7-/m0/s1

IUPAC InChI key

JLVFMHMDKADIAM-ZETCQYMHSA-N
H2G

wwPDB Information

Atom count

27 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned



H2G : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -1.332 -0.285 0.026
2 C4 C C1 N N N 0 -0.339 -0.865 -0.889
3 C5 C C2 N Y N 0 1.046 -0.608 -0.355
4 C6 C C3 N Y N 0 3.333 0.197 0.291
5 C7 C C4 N Y N 0 2.976 -0.971 0.827
6 C8 C C5 N Y N 0 1.714 -1.416 0.47
7 C1 C C6 N N N 0 -5.123 -0.248 0.07
8 C2 C C7 S N N 0 -3.701 0.1 0.513
9 C3 C C8 N N N 0 -2.697 -0.517 -0.464
10 O1 O O1 N N N 0 -3.54 1.519 0.528
11 S1 S S1 N Y N 0 2.033 0.799 -0.73
12 C9 C C9 N N N 0 4.649 0.893 0.522
13 H1 H H1 N N N 0 -1.217 -0.647 0.961
14 H3 H H3 N N N 0 -0.504 -1.939 -0.97
15 H4 H H4 N N N 0 -0.44 -0.406 -1.872
16 H5 H H5 N N N 0 3.621 -1.526 1.491
17 H6 H H6 N N N 0 1.302 -2.346 0.832
18 H7 H H7 N N N 0 -5.246 -1.331 0.059
19 H8 H H8 N N N 0 -5.838 0.191 0.766
20 H9 H H9 N N N 0 -5.299 0.148 -0.93
21 H10 H H10 N N N 0 -3.525 -0.297 1.513
22 H11 H H11 N N N 0 -2.815 -0.056 -1.444
23 H15 H H15 N N N 0 4.508 1.971 0.446
24 H12 H H12 N N N 0 -2.878 -1.589 -0.542
25 H13 H H13 N N N 0 -4.146 1.977 1.127
26 H14 H H14 N N N 0 5.369 0.567 -0.228
27 H16 H H16 N N N 0 5.022 0.644 1.515



H2G : 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 C9 C6 C C sing 1.51 N N
2 C6 C7 C C doub 1.33 N Y
3 C6 S1 C S sing 1.76 N Y
4 C7 C8 C C sing 1.38 N Y
5 S1 C5 S C sing 1.76 N Y
6 C8 C5 C C doub 1.33 N Y
7 C5 C4 C C sing 1.51 N N
8 C4 N1 C N sing 1.47 N N
9 N1 C3 N C sing 1.47 N N
10 C3 C2 C C sing 1.53 N N
11 C2 C1 C C sing 1.53 N N
12 C2 O1 C O sing 1.43 N N
13 N1 H1 N H sing 1.01 N N
14 C4 H3 C H sing 1.09 N N
15 C4 H4 C H sing 1.09 N N
16 C7 H5 C H sing 1.08 N N
17 C8 H6 C H sing 1.08 N N
18 C1 H7 C H sing 1.09 N N
19 C1 H8 C H sing 1.09 N N
20 C1 H9 C H sing 1.09 N N
21 C2 H10 C H sing 1.09 N N
22 C3 H11 C H sing 1.09 N N
23 C3 H12 C H sing 1.09 N N
24 O1 H13 O H sing 0.97 N N
25 C9 H14 C H sing 1.09 N N
26 C9 H15 C H sing 1.09 N N
27 C9 H16 C H sing 1.09 N N



H2G : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
H2G 5qgg Open in New Window Bound ligand 1 1