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0HL : Summary
Code
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0HL
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One-letter code
|
X
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Molecule name
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4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide
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Systematic names
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|
Formula
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C26 H26 N4 O4 S3
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Formal charge
|
0
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Molecular weight
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554.704 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(c2cc1cc(OC)ccc1cc2)N(Cc3ccsc3)C4C(=O)N(CC4)Cc5cc(sc5)C(=[N@H])N |
SMILES
|
CACTVS |
3.370 |
COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[CH]4CCN(Cc5csc(c5)C(N)=N)C4=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc3ccsc3)C4CCN(C4=O)Cc5cc(sc5)C(=N)N |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[C@@H]4CCN(Cc5csc(c5)C(N)=N)C4=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
[H]/N=C(\c1cc(cs1)CN2CC[C@H](C2=O)N(Cc3ccsc3)S(=O)(=O)c4ccc5ccc(cc5c4)OC)/N |
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IUPAC InChI | InChI=1S/C26H26N4O4S3/c1-34-21-4-2-19-3-5-22(12-20(19)11-21)37(32,33)30(14-17-7-9-35-15-17)23-6-8-29(26(23)31)13-18-10-24(25(27)28)36-16-18/h2-5,7,9-12,15-16,23H,6,8,13-14H2,1H3,(H3,27,28)/t23-/m1/s1 |
IUPAC InChI key | GWOFKCKOEZWDOK-HSZRJFAPSA-N |
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wwPDB Information |
Atom count
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63 (37 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2012-01-18
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Last modified at
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2012-11-16
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Status
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Released
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Obsoleted
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Not Assigned
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0HL : Atoms of Molecule
Total Number of Atoms: 63
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAN |
C |
CAN |
N |
Y |
N |
0 |
-1.887 |
0.769 |
-0.132 |
2 |
CAS |
C |
CAS |
N |
Y |
N |
0 |
-3.185 |
1.286 |
-0.284 |
3 |
CAY |
C |
CAY |
N |
Y |
N |
0 |
-4.263 |
0.778 |
0.46 |
4 |
CBC |
C |
CBC |
N |
Y |
N |
0 |
-5.511 |
1.305 |
0.286 |
5 |
OBG |
O |
OBG |
N |
N |
N |
0 |
-6.553 |
0.812 |
1.006 |
6 |
CBI |
C |
CBI |
N |
N |
N |
0 |
-7.834 |
1.404 |
0.781 |
7 |
CBF |
C |
CBF |
N |
Y |
N |
0 |
-5.731 |
2.345 |
-0.623 |
8 |
CBB |
C |
CBB |
N |
Y |
N |
0 |
-4.708 |
2.859 |
-1.357 |
9 |
CAX |
C |
CAX |
N |
Y |
N |
0 |
-3.411 |
2.34 |
-1.205 |
10 |
CAT |
C |
CAT |
N |
Y |
N |
0 |
-2.331 |
2.848 |
-1.947 |
11 |
CAO |
C |
CAO |
N |
Y |
N |
0 |
-1.087 |
2.322 |
-1.774 |
12 |
CAG |
C |
CAG |
N |
Y |
N |
0 |
-0.865 |
1.29 |
-0.865 |
13 |
SAC |
S |
SAC |
N |
N |
N |
0 |
0.761 |
0.639 |
-0.672 |
14 |
OAH |
O |
OAH |
N |
N |
N |
0 |
0.617 |
-0.613 |
-0.014 |
15 |
OAI |
O |
OAI |
N |
N |
N |
0 |
1.404 |
0.785 |
-1.931 |
16 |
N |
N |
N |
N |
N |
N |
0 |
1.564 |
1.631 |
0.382 |
17 |
CAD |
C |
CAD |
N |
N |
N |
0 |
2.244 |
2.831 |
-0.114 |
18 |
CAJ |
C |
CAJ |
N |
Y |
N |
0 |
3.7 |
2.521 |
-0.35 |
19 |
CAP |
C |
CAP |
N |
Y |
N |
0 |
4.166 |
2.0 |
-1.545 |
20 |
CAU |
C |
CAU |
N |
Y |
N |
0 |
5.481 |
1.785 |
-1.589 |
21 |
SAV |
S |
SAV |
N |
Y |
N |
0 |
6.207 |
2.254 |
-0.057 |
22 |
CAQ |
C |
CAQ |
N |
Y |
N |
0 |
4.637 |
2.735 |
0.573 |
23 |
CA |
C |
CA |
R |
N |
N |
0 |
1.595 |
1.311 |
1.811 |
24 |
C |
C |
C |
N |
N |
N |
0 |
0.512 |
0.311 |
2.153 |
25 |
O |
O |
O |
N |
N |
N |
0 |
-0.664 |
0.579 |
2.282 |
26 |
CB |
C |
CB |
N |
N |
N |
0 |
2.91 |
0.583 |
2.174 |
27 |
CAM |
C |
CAM |
N |
N |
N |
0 |
2.491 |
-0.9 |
2.061 |
28 |
NAK |
N |
NAK |
N |
N |
N |
0 |
1.042 |
-0.916 |
2.293 |
29 |
CAR |
C |
CAR |
N |
N |
N |
0 |
0.273 |
-2.115 |
2.632 |
30 |
CAW |
C |
CAW |
N |
Y |
N |
0 |
-0.125 |
-2.831 |
1.366 |
31 |
CAZ |
C |
CAZ |
N |
Y |
N |
0 |
0.717 |
-3.707 |
0.717 |
32 |
CBA |
C |
CBA |
N |
Y |
N |
0 |
-1.322 |
-2.668 |
0.795 |
33 |
SBE |
S |
SBE |
N |
Y |
N |
0 |
-1.458 |
-3.614 |
-0.618 |
34 |
CBD |
C |
CBD |
N |
Y |
N |
0 |
0.168 |
-4.248 |
-0.408 |
35 |
CBH |
C |
CBH |
N |
N |
N |
0 |
0.83 |
-5.212 |
-1.301 |
36 |
NBK |
N |
NBK |
N |
N |
N |
0 |
2.046 |
-5.615 |
-1.041 |
37 |
NBJ |
N |
NBJ |
N |
N |
N |
0 |
0.168 |
-5.689 |
-2.414 |
38 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.701 |
-0.034 |
0.566 |
39 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.106 |
-0.025 |
1.164 |
40 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-7.79 |
2.467 |
1.019 |
41 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-8.115 |
1.277 |
-0.265 |
42 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-8.575 |
0.92 |
1.417 |
43 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-6.726 |
2.746 |
-0.743 |
44 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.893 |
3.662 |
-2.056 |
45 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.488 |
3.65 |
-2.653 |
46 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.259 |
2.717 |
-2.343 |
47 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.783 |
3.148 |
-1.05 |
48 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.157 |
3.629 |
0.623 |
49 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.513 |
1.783 |
-2.378 |
50 |
H13 |
H |
H13 |
N |
N |
N |
0 |
6.018 |
1.383 |
-2.435 |
51 |
H14 |
H |
H14 |
N |
N |
N |
0 |
4.459 |
3.137 |
1.56 |
52 |
H15 |
H |
H15 |
N |
N |
N |
0 |
1.481 |
2.216 |
2.407 |
53 |
H16 |
H |
H16 |
N |
N |
N |
0 |
3.698 |
0.821 |
1.459 |
54 |
H17 |
H |
H17 |
N |
N |
N |
0 |
3.222 |
0.824 |
3.19 |
55 |
H18 |
H |
H18 |
N |
N |
N |
0 |
2.719 |
-1.281 |
1.066 |
56 |
H19 |
H |
H19 |
N |
N |
N |
0 |
3.001 |
-1.494 |
2.82 |
57 |
H20 |
H |
H20 |
N |
N |
N |
0 |
0.882 |
-2.777 |
3.247 |
58 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-0.623 |
-1.829 |
3.183 |
59 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-2.099 |
-2.022 |
1.177 |
60 |
H22 |
H |
H22 |
N |
N |
N |
0 |
1.712 |
-3.941 |
1.064 |
61 |
H24 |
H |
H24 |
N |
N |
N |
0 |
2.482 |
-6.25 |
-1.63 |
62 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-0.734 |
-5.39 |
-2.607 |
63 |
H26 |
H |
H26 |
N |
N |
N |
0 |
0.604 |
-6.324 |
-3.003 |
0HL : Chemical Bonds
Total Number of Bonds: 67
0HL : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0HL |
3vfe |
Bound ligand
|
1 |
1 |
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