Chemical Components in the PDB

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VRA : Summary

Code

VRA

One-letter code

X

Molecule name

N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide
OpenEye OEToolkits 1.5.0 N-[3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-6-methoxy-phenyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide

Formula

C19 H20 F3 I N2 O5 S

Formal charge

0

Molecular weight

572.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc2c(Nc1ccc(I)cc1F)c(F)c(F)cc2OC)C3(CC(O)CO)CC3
SMILES CACTVS 3.341 COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[CH](O)CO
SMILES OpenEye OEToolkits 1.5.0 COc1cc(c(c(c1NS(=O)(=O)C2(CC2)CC(CO)O)Nc3ccc(cc3F)I)F)F
Canonical SMILES CACTVS 3.341 COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(c(c(c1NS(=O)(=O)C2(CC2)C[C@@H](CO)O)Nc3ccc(cc3F)I)F)F

IUPAC InChI

InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1

IUPAC InChI key

RDSACQWTXKSHJT-NSHDSACASA-N
VRA

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



VRA : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -2.099 0.818 0.838
2 C2 C C2 N Y N 0 -1.471 0.657 -0.393
3 C3 C C3 N Y N 0 -2.226 0.37 -1.522
4 C4 C C4 N Y N 0 -3.598 0.245 -1.42
5 C5 C C5 N Y N 0 -4.221 0.405 -0.196
6 C6 C C6 N Y N 0 -3.472 0.692 0.933
7 N7 N N7 N N N 0 -0.082 0.784 -0.493
8 C8 C C8 N Y N 0 0.755 -0.147 0.139
9 C9 C C9 N Y N 0 2.086 0.172 0.394
10 C10 C C10 N Y N 0 2.911 -0.756 1.021
11 C11 C C11 N Y N 0 2.408 -1.993 1.39
12 C12 C C12 N Y N 0 1.084 -2.309 1.135
13 C13 C C13 N Y N 0 0.255 -1.388 0.516
14 I14 I I14 N N N 0 -6.302 0.215 -0.049
15 F15 F F15 N N N 0 -1.367 1.092 1.941
16 F16 F F16 N N N 0 -1.037 -1.697 0.274
17 F17 F F17 N N N 0 0.598 -3.517 1.496
18 N18 N N18 N N N 0 2.594 1.426 0.019
19 S19 S S19 N N N 0 4.152 1.836 0.4
20 O20 O O20 N N N 0 4.253 3.206 0.038
21 O21 O O21 N N N 0 4.303 1.423 1.751
22 C22 C C22 N N N 0 5.171 0.811 -0.697
23 C23 C C23 N N N 0 6.686 1.023 -0.656
24 C24 C C24 N N N 0 6.073 -0.239 -0.046
25 C25 C C25 N N N 0 4.542 0.464 -2.048
26 C26 C C26 S N N 0 3.369 -0.495 -1.833
27 C27 C C27 N N N 0 2.858 -0.987 -3.188
28 O28 O O28 N N N 0 1.691 -1.789 -2.994
29 O29 O O29 N N N 0 3.803 -1.611 -1.053
30 O30 O O30 N N N 0 4.213 -0.448 1.272
31 C31 C C31 N N N 0 4.852 -1.153 2.338
32 H3 H H3 N N N 0 -1.741 0.244 -2.478
33 H4 H H4 N N N 0 -4.186 0.022 -2.299
34 H6 H H6 N N N 0 -3.961 0.812 1.888
35 HN7 H HN7 N N N 0 0.303 1.517 -0.998
36 H11 H H11 N N N 0 3.05 -2.713 1.876
37 HN18 H HN18 N N N 0 2.031 2.053 -0.463
38 H23 H H23 N N N 0 7.234 0.914 -1.592
39 H23A H H23A N N N 0 7.07 1.778 0.029
40 H24 H H24 N N N 0 6.054 -0.315 1.041
41 H24A H H24A N N N 0 6.218 -1.178 -0.58
42 H25 H H25 N N N 0 4.183 1.375 -2.527
43 H25A H H25A N N N 0 5.288 -0.012 -2.684
44 H26 H H26 N N N 0 2.566 0.025 -1.309
45 H27 H H27 N N N 0 2.61 -0.131 -3.816
46 H27A H H27A N N N 0 3.631 -1.582 -3.674
47 HO28 H HO28 N N N 0 1.312 -2.136 -3.813
48 HO29 H HO29 N N N 0 4.517 -2.121 -1.459
49 H31 H H31 N N N 0 4.934 -2.208 2.078
50 H31A H H31A N N N 0 5.848 -0.741 2.5
51 H31B H H31B N N N 0 4.263 -1.048 3.248



VRA : Chemical Bonds

Total Number of Bonds: 53
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C6 C C doub 1.38 N Y
2 C1 F15 C F sing 1.35 N N
3 C2 C1 C C sing 1.39 N Y
4 C3 C2 C C doub 1.39 N Y
5 C3 C4 C C sing 1.38 N Y
6 C3 H3 C H sing 1.08 N N
7 C4 C5 C C doub 1.38 N Y
8 C4 H4 C H sing 1.08 N N
9 C5 I14 C I sing 2.09 N N
10 C5 C6 C C sing 1.38 N Y
11 C6 H6 C H sing 1.08 N N
12 N7 C2 N C sing 1.4 N N
13 N7 HN7 N H sing 0.97 N N
14 C8 N7 C N sing 1.4 N N
15 C8 C13 C C sing 1.39 N Y
16 C9 C8 C C doub 1.39 N Y
17 C10 C9 C C sing 1.39 N Y
18 C10 C11 C C doub 1.39 N Y
19 C11 C12 C C sing 1.38 N Y
20 C11 H11 C H sing 1.08 N N
21 C12 F17 C F sing 1.35 N N
22 C12 C13 C C doub 1.39 N Y
23 C13 F16 C F sing 1.35 N N
24 N18 C9 N C sing 1.4 N N
25 N18 S19 N S sing 1.66 N N
26 N18 HN18 N H sing 0.97 N N
27 S19 O21 S O doub 1.42 N N
28 O20 S19 O S doub 1.42 N N
29 C22 S19 C S sing 1.81 N N
30 C22 C23 C C sing 1.53 N N
31 C22 C24 C C sing 1.53 N N
32 C23 C24 C C sing 1.53 N N
33 C23 H23 C H sing 1.09 N N
34 C23 H23A C H sing 1.09 N N
35 C24 H24 C H sing 1.09 N N
36 C24 H24A C H sing 1.09 N N
37 C25 C22 C C sing 1.53 N N
38 C25 H25 C H sing 1.09 N N
39 C25 H25A C H sing 1.09 N N
40 C26 C25 C C sing 1.53 N N
41 C26 O29 C O sing 1.43 N N
42 C26 H26 C H sing 1.09 N N
43 C27 C26 C C sing 1.53 N N
44 C27 H27 C H sing 1.09 N N
45 C27 H27A C H sing 1.09 N N
46 O28 C27 O C sing 1.43 N N
47 O28 HO28 O H sing 0.97 N N
48 O29 HO29 O H sing 0.97 N N
49 O30 C10 O C sing 1.36 N N
50 C31 O30 C O sing 1.43 N N
51 C31 H31 C H sing 1.09 N N
52 C31 H31A C H sing 1.09 N N
53 C31 H31B C H sing 1.09 N N



VRA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VRA 3e8n Open in New Window Bound ligand 1 1