Chemical Components in the PDB

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0VB : Summary

Code

0VB

One-letter code

X

Molecule name

N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
OpenEye OEToolkits 1.7.6 N-[N-[(4-acetamido-3-chloranyl-5-methyl-phenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

Formula

C23 H24 Cl N5 O3 S

Formal charge

0

Molecular weight

485.986 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1c(cc(cc1Cl)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C)C)C
SMILES CACTVS 3.370 COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(C)c(NC(C)=O)c(Cl)c3
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1NC(=O)C)Cl)CNC(=N)NC(=O)c2c(snc2c3ccc(cc3)OC)C
Canonical SMILES CACTVS 3.370 COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(C)c(NC(C)=O)c(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)C)/NC(=O)c2c(snc2c3ccc(cc3)OC)C

IUPAC InChI

InChI=1S/C23H24ClN5O3S/c1-12-9-15(10-18(24)20(12)27-14(3)30)11-26-23(25)28-22(31)19-13(2)33-29-21(19)16-5-7-17(32-4)8-6-16/h5-10H,11H2,1-4H3,(H,27,30)(H3,25,26,28,31)

IUPAC InChI key

MQPJKTGBSCCWTI-UHFFFAOYSA-N
0VB

wwPDB Information

Atom count

57 (33 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



0VB : Atoms of Molecule

Total Number of Atoms: 57
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 3.723 2.349 1.491
2 C02 C C02 N Y N 0 2.916 1.485 -0.613
3 C03 C C03 N Y N 0 3.106 3.554 1.23
4 C04 C C04 N Y N 0 2.305 2.694 -0.871
5 C05 C C05 N Y N 0 -2.871 -2.275 -0.639
6 C06 C C06 N Y N 0 -2.878 0.085 -1.057
7 C07 C C07 N Y N 0 3.635 1.307 0.569
8 C08 C C08 N Y N 0 3.733 -1.251 0.431
9 C09 C C09 N Y N 0 -2.36 -1.173 -1.301
10 C10 C C10 N Y N 0 -3.904 -2.122 0.265
11 C11 C C11 N Y N 0 -4.427 -0.86 0.513
12 C12 C C12 N Y N 0 2.396 3.73 0.05
13 C13 C C13 N Y N 0 -3.908 0.246 -0.15
14 C14 C C14 N Y N 0 4.303 0.013 0.844
15 C15 C C15 N Y N 0 4.509 -2.332 0.781
16 C16 C C16 N N N 0 2.453 -1.368 -0.285
17 C17 C C17 N N N 0 -6.5 0.123 1.142
18 C18 C C18 N N N 0 1.223 -1.339 -2.301
19 C19 C C19 N N N 0 -4.463 -3.324 0.982
20 C20 C C20 N N N 0 4.213 -3.785 0.511
21 C21 C C21 N N N 0 -7.583 0.361 2.163
22 C22 C C22 N N N 0 1.074 5.031 -1.438
23 C23 C C23 N N N 0 -1.237 -1.345 -2.291
24 CL1 CL CL33 N N N 0 -4.559 1.826 0.156
25 H1 H H1 N N N 0 4.279 2.214 2.407
26 H10 H H10 N N N 0 4.638 -4.07 -0.451
27 H11 H H11 N N N 0 4.653 -4.398 1.298
28 H12 H H12 N N N 0 3.134 -3.939 0.492
29 H13 H H13 N N N 0 -7.367 -0.215 3.063
30 H14 H H14 N N N 0 -7.623 1.421 2.411
31 H15 H H15 N N N 0 -8.544 0.047 1.753
32 H16 H H16 N N N 0 1.759 4.868 -2.27
33 H17 H H17 N N N 0 0.281 4.284 -1.468
34 H18 H H18 N N N 0 0.638 6.027 -1.515
35 H19 H H19 N N N 0 -1.306 -2.331 -2.751
36 H2 H H2 N N N 0 2.845 0.68 -1.329
37 H20 H H20 N N N 0 -1.311 -0.578 -3.062
38 H21 H H21 N N N 0 3.261 -1.339 -2.132
39 H22 H H22 N N N 0 2.026 -1.457 -4.101
40 H23 H H23 N N N 0 -5.461 -1.187 2.269
41 H24 H H24 N N N 0 0.069 -1.049 -0.643
42 H3 H H3 N N N 0 3.174 4.361 1.944
43 H4 H H4 N N N 0 1.757 2.836 -1.79
44 H5 H H5 N N N 0 -2.463 -3.257 -0.832
45 H6 H H6 N N N 0 -2.478 0.943 -1.576
46 H7 H H7 N N N 0 -3.916 -3.481 1.911
47 H8 H H8 N N N 0 -5.517 -3.157 1.204
48 H9 H H9 N N N 0 -4.361 -4.205 0.347
49 N24 N N24 N Y N 0 5.441 -0.06 1.472
50 N25 N N25 N N N 0 2.43 -1.348 -1.632
51 N26 N N26 N N N 0 1.197 -1.445 -3.599
52 N27 N N27 N N N 0 -5.474 -0.702 1.428
53 N28 N N28 N N N 0 0.048 -1.218 -1.598
54 O29 O O29 N N N 0 1.416 -1.484 0.34
55 O30 O O30 N N N 0 -6.552 0.675 0.063
56 O31 O O31 N N N 0 1.788 4.918 -0.205
57 S32 S S32 N Y N 0 5.884 -1.69 1.587



0VB : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O31 C22 O C sing 1.43 N N
2 O31 C12 O C sing 1.36 N N
3 C03 C12 C C doub 1.39 N Y
4 C03 C01 C C sing 1.38 N Y
5 C12 C04 C C sing 1.39 N Y
6 C01 C07 C C doub 1.39 N Y
7 C04 C02 C C doub 1.38 N Y
8 C21 C17 C C sing 1.51 N N
9 C07 C02 C C sing 1.39 N Y
10 C07 C14 C C sing 1.48 N N
11 O30 C17 O C doub 1.21 N N
12 N24 C14 N C doub 1.3 N Y
13 N24 S32 N S sing 1.69 N Y
14 CL1 C13 CL C sing 1.74 N N
15 C17 N27 C N sing 1.35 N N
16 C14 C08 C C sing 1.45 N Y
17 S32 C15 S C sing 1.72 N Y
18 N27 C11 N C sing 1.4 N N
19 C13 C11 C C doub 1.39 N Y
20 C13 C06 C C sing 1.38 N Y
21 C08 C15 C C doub 1.38 N Y
22 C08 C16 C C sing 1.47 N N
23 O29 C16 O C doub 1.22 N N
24 C11 C10 C C sing 1.39 N Y
25 C15 C20 C C sing 1.51 N N
26 C06 C09 C C doub 1.38 N Y
27 C16 N25 C N sing 1.35 N N
28 C10 C19 C C sing 1.51 N N
29 C10 C05 C C doub 1.38 N Y
30 C09 C05 C C sing 1.38 N Y
31 C09 C23 C C sing 1.51 N N
32 N28 C23 N C sing 1.47 N N
33 N28 C18 N C sing 1.37 N N
34 N25 C18 N C sing 1.38 N N
35 C18 N26 C N doub 1.3 N N
36 C01 H1 C H sing 1.08 N N
37 C02 H2 C H sing 1.08 N N
38 C03 H3 C H sing 1.08 N N
39 C04 H4 C H sing 1.08 N N
40 C05 H5 C H sing 1.08 N N
41 C06 H6 C H sing 1.08 N N
42 C19 H7 C H sing 1.09 N N
43 C19 H8 C H sing 1.09 N N
44 C19 H9 C H sing 1.09 N N
45 C20 H10 C H sing 1.09 N N
46 C20 H11 C H sing 1.09 N N
47 C20 H12 C H sing 1.09 N N
48 C21 H13 C H sing 1.09 N N
49 C21 H14 C H sing 1.09 N N
50 C21 H15 C H sing 1.09 N N
51 C22 H16 C H sing 1.09 N N
52 C22 H17 C H sing 1.09 N N
53 C22 H18 C H sing 1.09 N N
54 C23 H19 C H sing 1.09 N N
55 C23 H20 C H sing 1.09 N N
56 N25 H21 N H sing 0.97 N N
57 N26 H22 N H sing 0.97 N N
58 N27 H23 N H sing 0.97 N N
59 N28 H24 N H sing 0.97 N N



0VB : Used in PDB Entries

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