Chemical Components in the PDB

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0VA : Summary

Code

0VA

One-letter code

X

Molecule name

N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
OpenEye OEToolkits 1.7.6 N-[N-[[4-azanyl-3,5-bis(chloranyl)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

Formula

C20 H19 Cl2 N5 O2 S

Formal charge

0

Molecular weight

464.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1N)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C
SMILES CACTVS 3.370 COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(ns1)c2ccc(cc2)OC)C(=O)NC(=N)NCc3cc(c(c(c3)Cl)N)Cl
Canonical SMILES CACTVS 3.370 COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/NCc1cc(c(c(c1)Cl)N)Cl)\NC(=O)c2c(snc2c3ccc(cc3)OC)C

IUPAC InChI

InChI=1S/C20H19Cl2N5O2S/c1-10-16(18(27-30-10)12-3-5-13(29-2)6-4-12)19(28)26-20(24)25-9-11-7-14(21)17(23)15(22)8-11/h3-8H,9,23H2,1-2H3,(H3,24,25,26,28)

IUPAC InChI key

DPJQBOWFYJTIJB-UHFFFAOYSA-N
0VA

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-06

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned



0VA : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N Y N 0 -4.205 1.549 -1.496
2 C02 C C02 N Y N 0 -3.063 1.169 0.596
3 C03 C C03 N Y N 0 -4.053 2.909 -1.328
4 C04 C C04 N Y N 0 -2.919 2.531 0.761
5 C05 C C05 N Y N 0 3.263 1.123 0.601
6 C06 C C06 N Y N 0 3.89 -1.184 0.773
7 C07 C C07 N Y N 0 -3.713 0.67 -0.532
8 C08 C C08 N Y N 0 -2.88 -1.74 -0.268
9 C09 C C09 N Y N 0 3.091 -0.126 1.167
10 C10 C C10 N Y N 0 5.033 0.257 -0.768
11 C11 C C11 N Y N 0 -3.411 3.404 -0.201
12 C12 C C12 N Y N 0 4.232 1.319 -0.366
13 C13 C C13 N Y N 0 4.865 -0.995 -0.189
14 C14 C C14 N Y N 0 -3.881 -0.793 -0.706
15 C15 C C15 N Y N 0 -3.228 -3.047 -0.521
16 C16 C C16 N N N 0 -1.618 -1.346 0.377
17 C17 C C17 N N N 0 -0.343 -0.973 2.331
18 C18 C C18 N N N 0 -2.419 -4.278 -0.201
19 C19 C C19 N N N 0 -2.591 5.184 1.144
20 C20 C C20 N N N 0 2.03 -0.336 2.216
21 N21 N N21 N Y N 0 -4.94 -1.308 -1.263
22 N22 N N22 N N N 0 -1.553 -1.231 1.718
23 N23 N N23 N N N 0 6.017 0.452 -1.742
24 N24 N N24 N N N 0 -0.261 -0.963 3.63
25 N25 N N25 N N N 0 0.774 -0.726 1.569
26 O26 O O26 N N N 0 -0.633 -1.124 -0.301
27 O27 O O27 N N N 0 -3.262 4.744 -0.038
28 S28 S S28 N Y N 0 -4.77 -2.992 -1.275
29 CL1 CL CL1 N N N 0 4.446 2.887 -1.077
30 CL2 CL CL2 N N N 0 5.863 -2.325 -0.687
31 H1 H H1 N N N 0 -4.709 1.166 -2.371
32 H2 H H2 N N N 0 -2.681 0.491 1.344
33 H3 H H3 N N N 0 -4.434 3.591 -2.074
34 H4 H H4 N N N 0 -2.424 2.918 1.639
35 H5 H H5 N N N 0 2.637 1.947 0.911
36 H6 H H6 N N N 0 3.753 -2.158 1.218
37 H7 H H7 N N N 0 -2.677 -4.633 0.797
38 H8 H H8 N N N 0 -2.639 -5.057 -0.931
39 H9 H H9 N N N 0 -1.357 -4.035 -0.237
40 H10 H H10 N N N 0 -2.54 6.273 1.149
41 H11 H H11 N N N 0 -3.14 4.842 2.022
42 H12 H H12 N N N 0 -1.582 4.773 1.164
43 H13 H H13 N N N 0 2.346 -1.124 2.9
44 H14 H H14 N N N 0 1.88 0.589 2.772
45 H15 H H15 N N N 0 -2.356 -1.33 2.253
46 H16 H H16 N N N 0 6.583 -0.287 -2.014
47 H17 H H17 N N N 0 6.134 1.326 -2.146
48 H18 H H18 N N N 0 -1.031 -1.208 4.167
49 H19 H H19 N N N 0 0.731 -0.81 0.604



0VA : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O27 C19 O C sing 1.4286234 N N
2 O27 C11 O C sing 1.3580759 N N
3 C03 C11 C C doub 1.3882788 N Y
4 C03 C01 C C sing 1.3787415 N Y
5 C11 C04 C C sing 1.3891138 N Y
6 C01 C07 C C doub 1.3942744 N Y
7 C04 C02 C C doub 1.3794944 N Y
8 C07 C02 C C sing 1.3942327 N Y
9 C07 C14 C C sing 1.4828584 N N
10 CL1 C12 CL C sing 1.7349181 N N
11 N21 C14 N C doub 1.3026723 N Y
12 N21 S28 N S sing 1.6926016 N Y
13 C14 C08 C C sing 1.4459094 N Y
14 N23 C10 N C sing 1.3981978 N N
15 S28 C15 S C sing 1.717354 N Y
16 C12 C10 C C doub 1.3896219 N Y
17 C12 C05 C C sing 1.3829194 N Y
18 C08 C15 C C doub 1.3759949 N Y
19 C08 C16 C C sing 1.4710218 N N
20 C10 C13 C C sing 1.3895931 N Y
21 C05 C09 C C doub 1.3820062 N Y
22 O26 C16 O C doub 1.2162207 N N
23 C15 C18 C C sing 1.5073957 N N
24 C16 N22 C N sing 1.3474907 N N
25 C13 CL2 C CL sing 1.735773 N N
26 C13 C06 C C doub 1.3826749 N Y
27 C09 C06 C C sing 1.3831128 N Y
28 C09 C20 C C sing 1.5067255 N N
29 N25 C20 N C sing 1.4656893 N N
30 N25 C17 N C sing 1.3745334 N N
31 N22 C17 N C sing 1.3807364 N N
32 C17 N24 C N doub 1.301624 N N
33 C01 H1 C H sing 1.0799676 N N
34 C02 H2 C H sing 1.0794035 N N
35 C03 H3 C H sing 1.0801857 N N
36 C04 H4 C H sing 1.0796657 N N
37 C05 H5 C H sing 1.0802555 N N
38 C06 H6 C H sing 1.0795693 N N
39 C18 H7 C H sing 1.0902262 N N
40 C18 H8 C H sing 1.0900187 N N
41 C18 H9 C H sing 1.0900408 N N
42 C19 H10 C H sing 1.0902051 N N
43 C19 H11 C H sing 1.0905269 N N
44 C19 H12 C H sing 1.0896797 N N
45 C20 H13 C H sing 1.090255 N N
46 C20 H14 C H sing 1.0896151 N N
47 N22 H15 N H sing 0.9699665 N N
48 N23 H16 N H sing 0.9697737 N N
49 N23 H17 N H sing 0.96993864 N N
50 N24 H18 N H sing 0.97020304 N N
51 N25 H19 N H sing 0.969603 N N



0VA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0VA 4fse Open in New Window Bound ligand 4 1