Chemical Components in the PDB

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E1S : Summary

Code

E1S

One-letter code

X

Molecule name

N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine
OpenEye OEToolkits 1.7.2 (4S)-5-azanyl-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxidanylidene-pentanoic acid

Formula

C19 H22 N2 O4 S

Formal charge

0

Molecular weight

374.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC(C(=O)N)NC(=O)CCc2ccc(c1sc(cc1)C)cc2
SMILES CACTVS 3.370 Cc1sc(cc1)c2ccc(CCC(=O)N[CH](CCC(O)=O)C(N)=O)cc2
SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(s1)c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILES CACTVS 3.370 Cc1sc(cc1)c2ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc2
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(s1)c2ccc(cc2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N

IUPAC InChI

InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1

IUPAC InChI key

XNDAUZRSIAEAAR-HNNXBMFYSA-N
E1S

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-30

Last modified at

2012-06-15

Status

Released

Obsoleted

Not Assigned



E1S : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -0.961 -0.579 0.163
2 N1 N N1 N N N 0 -3.398 -0.405 -0.226
3 C2 C C2 N N N 0 -2.39 -0.895 0.523
4 O2 O O2 N N N 0 -2.633 -1.59 1.486
5 C3 C C3 N N N 0 -5.704 0.384 -0.421
6 N3 N N3 N N N 0 -6.416 -2.527 -0.289
7 C4 C C4 N N N 0 -5.392 1.706 0.283
8 C5 C C5 N N N 0 -6.296 2.786 -0.253
9 O5 O O5 N N N 0 -4.371 -2.664 -1.137
10 O6 O O6 N N N 0 -6.201 4.038 0.222
11 O7 O O7 N N N 0 -7.106 2.525 -1.111
12 C13 C C13 N N N 0 -5.175 -2.038 -0.48
13 C14 C C14 N N N 0 -0.022 -1.252 1.166
14 C15 C C15 N Y N 0 1.407 -0.936 0.807
15 C16 C C16 N Y N 0 2.019 0.186 1.337
16 C17 C C17 N Y N 0 3.327 0.481 1.012
17 C18 C C18 N Y N 0 2.103 -1.772 -0.048
18 C19 C C19 N Y N 0 5.435 -0.045 -0.207
19 C20 C C20 N Y N 0 6.209 -0.775 -1.034
20 C21 C C21 N Y N 0 7.485 -0.282 -1.214
21 S23 S S23 N Y N 0 6.348 1.338 0.382
22 C24 C C24 N N N 0 9.076 1.571 -0.576
23 C27 C C27 N Y N 0 7.758 0.841 -0.544
24 C30 C C30 N Y N 0 4.033 -0.355 0.146
25 C31 C C31 N Y N 0 3.412 -1.488 -0.381
26 C35 C C35 S N N 0 -4.787 -0.712 0.123
27 H1 H H1 N N N 0 -0.748 -0.95 -0.839
28 H1A H H1A N N N 0 -0.809 0.5 0.191
29 HN1 H HN1 N N N 0 -3.203 0.151 -0.997
30 H3 H H3 N N N 0 -6.744 0.112 -0.239
31 H3A H H3A N N N 0 -5.54 0.496 -1.493
32 HN3 H HN3 N N N 0 -6.666 -3.38 -0.677
33 HN3A H HN3A N N N 0 -7.06 -2.026 0.237
34 H4 H H4 N N N 0 -5.556 1.594 1.355
35 H4A H H4A N N N 0 -4.353 1.979 0.101
36 HO6 H HO6 N N N 0 -6.802 4.697 -0.153
37 H14 H H14 N N N 0 -0.235 -0.881 2.169
38 H14A H H14A N N N 0 -0.173 -2.331 1.138
39 H16 H H16 N N N 0 1.471 0.832 2.007
40 H17 H H17 N N N 0 3.803 1.357 1.426
41 H18 H H18 N N N 0 1.622 -2.649 -0.455
42 H20 H H20 N N N 0 5.858 -1.676 -1.517
43 H21 H H21 N N N 0 8.209 -0.769 -1.851
44 H24 H H24 N N N 0 9.066 2.304 -1.383
45 H24A H H24A N N N 0 9.232 2.08 0.375
46 H24B H H24B N N N 0 9.882 0.857 -0.744
47 H31 H H31 N N N 0 3.954 -2.142 -1.049
48 H35 H H35 N N N 0 -4.886 -0.764 1.207



E1S : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C1 C C sing 1.51 N N
2 C14 C1 C C sing 1.53 N N
3 C1 H1 C H sing 1.09 N N
4 C1 H1A C H sing 1.09 N N
5 C35 N1 C N sing 1.46 N N
6 N1 C2 N C sing 1.35 N N
7 N1 HN1 N H sing 0.97 N N
8 C2 O2 C O doub 1.21 N N
9 C3 C4 C C sing 1.53 N N
10 C3 C35 C C sing 1.53 N N
11 C3 H3 C H sing 1.09 N N
12 C3 H3A C H sing 1.09 N N
13 C13 N3 C N sing 1.35 N N
14 N3 HN3 N H sing 0.97 N N
15 N3 HN3A N H sing 0.97 N N
16 C5 C4 C C sing 1.51 N N
17 C4 H4 C H sing 1.09 N N
18 C4 H4A C H sing 1.09 N N
19 O7 C5 O C doub 1.21 N N
20 C5 O6 C O sing 1.34 N N
21 O5 C13 O C doub 1.21 N N
22 O6 HO6 O H sing 0.97 N N
23 C13 C35 C C sing 1.51 N N
24 C14 C15 C C sing 1.51 N N
25 C14 H14 C H sing 1.09 N N
26 C14 H14A C H sing 1.09 N N
27 C18 C15 C C doub 1.38 N Y
28 C15 C16 C C sing 1.38 N Y
29 C16 C17 C C doub 1.38 N Y
30 C16 H16 C H sing 1.08 N N
31 C30 C17 C C sing 1.4 N Y
32 C17 H17 C H sing 1.08 N N
33 C18 C31 C C sing 1.38 N Y
34 C18 H18 C H sing 1.08 N N
35 C20 C19 C C doub 1.35 N Y
36 C30 C19 C C sing 1.48 N N
37 C19 S23 C S sing 1.76 N Y
38 C20 C21 C C sing 1.38 N Y
39 C20 H20 C H sing 1.08 N N
40 C21 C27 C C doub 1.34 N Y
41 C21 H21 C H sing 1.08 N N
42 C27 S23 C S sing 1.76 N Y
43 C27 C24 C C sing 1.51 N N
44 C24 H24 C H sing 1.09 N N
45 C24 H24A C H sing 1.09 N N
46 C24 H24B C H sing 1.09 N N
47 C31 C30 C C doub 1.4 N Y
48 C31 H31 C H sing 1.08 N N
49 C35 H35 C H sing 1.09 N N



E1S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E1S 3tt4 Open in New Window Bound ligand 1 1