Chemical Components in the PDB

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283 : Summary

Code

283

One-letter code

X

Molecule name

(3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol
OpenEye OEToolkits 1.5.0 (1S,3S)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol

Formula

C14 H17 N O3 S2

Formal charge

0

Molecular weight

311.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(OCC#CC)cc1)N2CCC(S)C2
SMILES CACTVS 3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[CH](S)C2
SMILES OpenEye OEToolkits 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)N2CCC(C2)S
Canonical SMILES CACTVS 3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[C@H](S)C2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)[N@]2CC[C@@H](C2)S

IUPAC InChI

InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1

IUPAC InChI key

BLIQFUCBRCDFAI-ZDUSSCGKSA-N
283

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



283 : 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 C C C N Y N 0 1.793 0.143 -1.525
2 C1 C C1 N Y N 0 0.494 0.606 -1.444
3 C2 C C2 N Y N 0 0.825 1.145 0.867
4 C3 C C3 N Y N 0 2.124 0.683 0.792
5 C4 C C4 N Y N 0 2.612 0.18 -0.406
6 O O O N N N 0 3.89 -0.275 -0.483
7 C5 C C5 N N N 0 4.676 -0.206 0.709
8 C6 C C6 N N N 0 8.441 -1.696 -0.042
9 C7 C C7 N N N 0 7.095 -1.164 0.227
10 C8 C C8 N N N 0 6.022 -0.739 0.44
11 C9 C C9 N Y N 0 0.01 1.107 -0.25
12 O1 O O1 N N N 0 -1.682 2.611 0.937
13 O2 O O2 N N N 0 -2.027 2.049 -1.474
14 S S S N N N 0 -1.647 1.698 -0.15
15 C10 C C10 N N N 0 -2.928 0.02 1.662
16 N N N N N N 0 -2.599 0.415 0.285
17 C11 C C11 N N N 0 -3.259 -0.52 -0.645
18 C12 C C12 S N N 0 -4.46 -1.09 0.151
19 S1 S S1 N N N 0 -4.948 -2.717 -0.485
20 C13 C C13 N N N 0 -3.86 -1.207 1.577
21 H H H N N N 0 2.169 -0.252 -2.457
22 H1 H H1 N N N 0 -0.144 0.577 -2.315
23 H2 H H2 N N N 0 0.444 1.536 1.799
24 H3 H H3 N N N 0 2.76 0.712 1.664
25 H51 H 1H5 N N N 0 4.754 0.831 1.033
26 H52 H 2H5 N N N 0 4.201 -0.797 1.492
27 H61 H 1H6 N N N 0 9.041 -1.643 0.867
28 H62 H 2H6 N N N 0 8.363 -2.734 -0.366
29 H63 H 3H6 N N N 0 8.916 -1.105 -0.825
30 H101 H 1H10 N N N 0 -2.017 -0.243 2.2
31 H102 H 2H10 N N N 0 -3.438 0.838 2.171
32 H111 H 1H11 N N N 0 -3.609 0.01 -1.531
33 H112 H 2H11 N N N 0 -2.576 -1.321 -0.927
34 H12 H H12 N N N 0 -5.302 -0.398 0.137
35 HS1 H HS1 N N N 0 -5.982 -3.054 0.307
36 H131 H 1H13 N N N 0 -3.292 -2.131 1.682
37 H132 H 2H13 N N N 0 -4.645 -1.148 2.331



283 : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.38 N Y
2 C C4 C C doub 1.39 N Y
3 C H C H sing 1.08 N N
4 C1 C9 C C doub 1.38 N Y
5 C1 H1 C H sing 1.08 N N
6 C2 C9 C C sing 1.38 N Y
7 C2 C3 C C doub 1.38 N Y
8 C2 H2 C H sing 1.08 N N
9 C3 C4 C C sing 1.39 N Y
10 C3 H3 C H sing 1.08 N N
11 C4 O C O sing 1.36 N N
12 O C5 O C sing 1.43 N N
13 C5 C8 C C sing 1.47 N N
14 C5 H51 C H sing 1.09 N N
15 C5 H52 C H sing 1.09 N N
16 C6 C7 C C sing 1.47 N N
17 C6 H61 C H sing 1.09 N N
18 C6 H62 C H sing 1.09 N N
19 C6 H63 C H sing 1.09 N N
20 C7 C8 C C trip 1.17 N N
21 C9 S C S sing 1.76 N N
22 O1 S O S doub 1.42 N N
23 O2 S O S doub 1.42 N N
24 S N S N sing 1.66 N N
25 C10 N C N sing 1.47 N N
26 C10 C13 C C sing 1.54 N N
27 C10 H101 C H sing 1.09 N N
28 C10 H102 C H sing 1.09 N N
29 N C11 N C sing 1.47 N N
30 C11 C12 C C sing 1.55 N N
31 C11 H111 C H sing 1.09 N N
32 C11 H112 C H sing 1.09 N N
33 C12 C13 C C sing 1.55 N N
34 C12 S1 C S sing 1.81 N N
35 C12 H12 C H sing 1.09 N N
36 S1 HS1 S H sing 1.35 N N
37 C13 H131 C H sing 1.09 N N
38 C13 H132 C H sing 1.09 N N



283 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
283 2oi0 Open in New Window Bound ligand 1 1