Chemical Components in the PDB

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701 : Summary

Code

701

One-letter code

X

Molecule name

(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1E)-2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}prop-1-ene-1-sulfonamide
OpenEye OEToolkits 1.5.0 (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-propan-2-yl]-2-oxo-pyrrolidin-3-yl]prop-1-ene-1-sulfonamide

Formula

C18 H24 Cl N3 O5 S2

Formal charge

0

Molecular weight

461.983 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3sc(/C(=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)C)cc3
SMILES CACTVS 3.341 C[CH](N1CC[CH](N[S](=O)(=O)C=C(C)c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)C=C(C)c3ccc(s3)Cl
Canonical SMILES CACTVS 3.341 C[C@H](N1CC[C@H](N[S](=O)(=O)/C=C(C)/c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)\C=C(/C)\c3ccc(s3)Cl

IUPAC InChI

InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1

IUPAC InChI key

YMJHMJLNQLVUAV-GHYUOPHCSA-N
701

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



701 : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL1 CL CL1 N N N 0 -8.035 -2.429 4.022
2 C1 C C1 N N N 0 -7.248 -3.798 3.357
3 C2 C C2 N N N 0 -7.702 -4.631 2.358
4 C3 C C3 N N N 0 -6.772 -5.669 2.064
5 C4 C C4 N N N 0 -5.67 -5.571 2.849
6 C9 C C9 N N N 0 -4.511 -6.434 2.848
7 C8 C C8 N N N 0 -4.448 -7.651 3.748
8 S1 S S1 N N N 0 -2.04 -6.981 1.933
9 O2 O O2 N N N 0 -1.367 -6.878 3.216
10 O1 O O1 N N N 0 -2.359 -8.291 1.393
11 N1 N N1 N N N 0 -1.084 -6.159 0.759
12 C12 C C12 N N N 0 -0.371 -4.939 1.176
13 C13 C C13 N N N 0 1.069 -5.245 1.572
14 C14 C C14 N N N 0 1.845 -5.145 0.27
15 C15 C C15 N N N 0 -0.238 -4.071 -0.051
16 O3 O O3 N N N 0 -1.146 -3.42 -0.547
17 N2 N N2 N N N 0 1.071 -4.207 -0.51
18 C16 C C16 N N N 0 1.596 -3.622 -1.725
19 C17 C C17 N N N 0 0.796 -4.016 -2.944
20 C18 C C18 N N N 0 1.514 -2.135 -1.491
21 O4 O O4 N N N 0 0.993 -1.712 -0.456
22 N3 N N3 N N N 0 2.052 -1.319 -2.484
23 C19 C C19 N N N 0 2.678 -1.789 -3.724
24 C20 C C20 N N N 0 3.963 -1.016 -3.991
25 O5 O O5 N N N 0 3.708 0.392 -3.99
26 C22 C C22 N N N 0 3.219 0.824 -2.718
27 C23 C C23 N N N 0 1.9 0.133 -2.4
28 S6 S S6 N N N 0 -5.706 -4.269 3.935
29 C6 C C6 N N N 0 -3.513 -6.071 2.016
30 H2 H H2 N N N 0 -8.654 -4.505 1.857
31 H3 H H3 N N N 0 -6.932 -6.432 1.311
32 H8C1 H 1H8C N N N 0 -4.096 -7.366 4.745
33 H8C2 H 2H8C N N N 0 -5.446 -8.092 3.853
34 H8C3 H 3H8C N N N 0 -3.803 -8.443 3.36
35 H6 H H6 N N N 0 -3.576 -5.189 1.387
36 H1 H H1 N N N 0 -1.492 -6.095 -0.184
37 H12 H H12 N N N 0 -0.921 -4.429 1.97
38 H131 H 1H13 N N N 0 1.201 -6.214 2.062
39 H132 H 2H13 N N N 0 1.424 -4.468 2.26
40 H141 H 1H14 N N N 0 2.861 -4.772 0.421
41 H142 H 2H14 N N N 0 1.872 -6.099 -0.265
42 H16 H H16 N N N 0 2.644 -3.899 -1.821
43 H171 H 1H17 N N N 0 0.309 -3.152 -3.41
44 H172 H 2H17 N N N 0 1.448 -4.473 -3.696
45 H173 H 3H17 N N N 0 0.012 -4.737 -2.685
46 H191 H 1H19 N N N 0 1.953 -1.606 -4.526
47 H192 H 2H19 N N N 0 2.879 -2.862 -3.686
48 H231 H 1H23 N N N 0 1.538 0.436 -1.413
49 H201 H 1H20 N N N 0 4.73 -1.244 -3.241
50 H232 H 2H23 N N N 0 1.141 0.409 -3.141
51 H202 H 2H20 N N N 0 4.366 -1.284 -4.973
52 H221 H 1H22 N N N 0 3.075 1.908 -2.763
53 H222 H 2H22 N N N 0 3.974 0.616 -1.951



701 : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL1 C1 CL C sing 1.71 N N
2 C1 C2 C C doub 1.38 N N
3 C2 C3 C C sing 1.42 N N
4 C3 C4 C C doub 1.36 N N
5 C4 C9 C C sing 1.45 N N
6 C9 C8 C C sing 1.51 N N
7 S1 O2 S O doub 1.45 N N
8 S1 O1 S O doub 1.45 N N
9 S1 N1 S N sing 1.72 N N
10 N1 C12 N C sing 1.47 N N
11 C12 C13 C C sing 1.52 N N
12 C13 C14 C C sing 1.52 N N
13 C12 C15 C C sing 1.51 N N
14 C15 O3 C O doub 1.22 N N
15 C14 N2 C N sing 1.44 N N
16 C15 N2 C N sing 1.39 N N
17 N2 C16 N C sing 1.45 N N
18 C16 C17 C C sing 1.51 N N
19 C16 C18 C C sing 1.51 N N
20 C18 O4 C O doub 1.23 N N
21 C18 N3 C N sing 1.39 N N
22 N3 C19 N C sing 1.47 N N
23 C19 C20 C C sing 1.52 N N
24 C20 O5 C O sing 1.43 N N
25 O5 C22 O C sing 1.43 N N
26 N3 C23 N C sing 1.46 N N
27 C22 C23 C C sing 1.52 N N
28 C1 S6 C S sing 1.71 N N
29 C4 S6 C S sing 1.7 N N
30 C9 C6 C C doub 1.35 N N
31 S1 C6 S C sing 1.73 N N
32 C2 H2 C H sing 1.08 N N
33 C3 H3 C H sing 1.08 N N
34 C8 H8C1 C H sing 1.1 N N
35 C8 H8C2 C H sing 1.1 N N
36 C8 H8C3 C H sing 1.09 N N
37 C6 H6 C H sing 1.09 N N
38 N1 H1 N H sing 1.03 N N
39 C12 H12 C H sing 1.09 N N
40 C13 H131 C H sing 1.09 N N
41 C13 H132 C H sing 1.1 N N
42 C14 H141 C H sing 1.09 N N
43 C14 H142 C H sing 1.09 N N
44 C16 H16 C H sing 1.09 N N
45 C17 H171 C H sing 1.1 N N
46 C17 H172 C H sing 1.1 N N
47 C17 H173 C H sing 1.1 N N
48 C19 H191 C H sing 1.1 N N
49 C19 H192 C H sing 1.09 N N
50 C23 H231 C H sing 1.09 N N
51 C23 H232 C H sing 1.1 N N
52 C20 H201 C H sing 1.1 N N
53 C20 H202 C H sing 1.09 N N
54 C22 H221 C H sing 1.09 N N
55 C22 H222 C H sing 1.1 N N



701 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
701 2jh0 Open in New Window Bound ligand 1 1
701 2uwo Open in New Window Bound ligand 1 1