Chemical Components in the PDB

pdbe.org/chem
spacer

1G3 : Summary

Code

1G3

One-letter code

X

Molecule name

(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
OpenEye OEToolkits 1.7.6 (2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-amine

Formula

C12 H20 N2 O2 S

Formal charge

0

Molecular weight

256.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN
SMILES CACTVS 3.370 C[S](=O)(=O)CC[CH](N)Cc1ccc(CN)cc1
SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)CCC(Cc1ccc(cc1)CN)N
Canonical SMILES CACTVS 3.370 C[S](=O)(=O)CC[C@@H](N)Cc1ccc(CN)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)CC[C@H](Cc1ccc(cc1)CN)N

IUPAC InChI

InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1

IUPAC InChI key

NGUYQCSWTZIAFK-GFCCVEGCSA-N

Is part of

1G1 , 1G5 , 1G6
1G3

wwPDB Information

Atom count

37 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-22

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned



1G3 : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C36 C C36 S N N 0 0.351 -0.09 -0.12
2 C37 C C37 N N N 0 -0.56 -1.272 -0.46
3 C38 C C38 N Y N 0 -1.999 -0.87 -0.262
4 C39 C C39 N Y N 0 -2.712 -0.318 -1.31
5 C40 C C40 N Y N 0 -4.033 0.047 -1.13
6 C41 C C41 N Y N 0 -4.638 -0.132 0.1
7 C42 C C42 N Y N 0 -3.923 -0.679 1.149
8 C43 C C43 N Y N 0 -2.603 -1.048 0.968
9 C44 C C44 N N N 0 -6.077 0.27 0.298
10 C46 C C46 N N N 0 1.813 -0.534 -0.2
11 C47 C C47 N N N 0 2.719 0.61 0.259
12 C51 C C51 N N N 0 5.326 1.565 0.743
13 H1 H H1 N N N 0 5.097 2.402 0.083
14 H10 H H10 N N N 0 -0.324 -2.112 0.194
15 H11 H H11 N N N 0 -2.045 -1.476 1.788
16 H12 H H12 N N N 0 -4.396 -0.819 2.11
17 H13 H H13 N N N 0 -6.616 0.167 -0.644
18 H14 H H14 N N N 0 -6.534 -0.373 1.05
19 H15 H H15 N N N 0 -5.664 2.277 0.096
20 H16 H H16 N N N 0 -7.093 1.962 0.885
21 H18 H H18 N N N 0 -4.591 0.475 -1.949
22 H19 H H19 N N N 0 -2.238 -0.175 -2.27
23 H2 H H2 N N N 0 5.006 1.803 1.757
24 H20 H H20 N N N 0 0.66 1.815 -0.837
25 H21 H H21 N N Y 0 0.313 0.699 -2.021
26 H3 H H3 N N N 0 6.4 1.38 0.734
27 H4 H H4 N N N 0 2.476 0.876 1.288
28 H5 H H5 N N N 0 2.566 1.475 -0.386
29 H6 H H6 N N N 0 2.057 -0.8 -1.229
30 H7 H H7 N N N 0 1.966 -1.4 0.444
31 H8 H H8 N N N 0 0.132 0.259 0.888
32 H9 H H9 N N N 0 -0.404 -1.565 -1.498
33 N35 N N35 N N N 0 0.117 0.999 -1.078
34 N45 N N45 N N N 0 -6.138 1.668 0.746
35 O49 O O49 N N N 0 4.661 -0.961 1.105
36 O50 O O50 N N N 0 4.786 -0.135 -1.2
37 S48 S S48 N N N 0 4.453 0.084 0.164



1G3 : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O50 S48 O S doub 1.421037 N N
2 C47 C46 C C sing 1.5297885 N N
3 C47 S48 C S sing 1.8145128 N N
4 C46 C36 C C sing 1.5300262 N N
5 S48 C51 S C sing 1.8140372 N N
6 S48 O49 S O doub 1.4215379 N N
7 C37 C36 C C sing 1.5305701 N N
8 C37 C38 C C sing 1.5071592 N N
9 C43 C38 C C doub 1.3818104 N Y
10 C43 C42 C C sing 1.3825057 N Y
11 C36 N35 C N sing 1.4691634 N N
12 C38 C39 C C sing 1.3825256 N Y
13 C42 C41 C C doub 1.3823296 N Y
14 C39 C40 C C doub 1.3822684 N Y
15 C41 C40 C C sing 1.3823769 N Y
16 C41 C44 C C sing 1.5071592 N N
17 C44 N45 C N sing 1.4692954 N N
18 C51 H1 C H sing 1.0902339 N N
19 C51 H2 C H sing 1.0896055 N N
20 C51 H3 C H sing 1.0898541 N N
21 C47 H4 C H sing 1.0902504 N N
22 C47 H5 C H sing 1.0897977 N N
23 C46 H6 C H sing 1.0904738 N N
24 C46 H7 C H sing 1.0900005 N N
25 C36 H8 C H sing 1.0889564 N N
26 C37 H9 C H sing 1.0897839 N N
27 C37 H10 C H sing 1.0904182 N N
28 C43 H11 C H sing 1.0802537 N N
29 C42 H12 C H sing 1.0802083 N N
30 C44 H13 C H sing 1.0901808 N N
31 C44 H14 C H sing 1.0898633 N N
32 N45 H15 N H sing 1.0089881 N N
33 N45 H16 N H sing 1.0088518 N N
34 C40 H18 C H sing 1.0794948 N N
35 C39 H19 C H sing 1.0801505 N N
36 N35 H20 N H sing 1.0093493 N N
37 N35 H21 N H sing 1.0087938 N N



1G3 : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct
1G3 4inr Open in New Window Sub-component 4 1
1G3 4int Open in New Window Sub-component 4 1
1G3 4inu Open in New Window Sub-component 4 1