Chemical Components in the PDB

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94U : Summary

Code

94U

One-letter code

X

Molecule name

N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[4-(diethylamino)phenyl]-4~{H}-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

Formula

C16 H18 N4 O S

Formal charge

0

Molecular weight

314.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn3
SMILES CACTVS 3.385 CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1
SMILES OpenEye OEToolkits 2.0.6 CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3
Canonical SMILES CACTVS 3.385 CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3

IUPAC InChI

InChI=1S/C16H18N4OS/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(21)13-9-14-15(19-13)17-10-22-14/h5-10,19H,3-4H2,1-2H3,(H,18,21)

IUPAC InChI key

TVTVLXWVEVEQPY-UHFFFAOYSA-N
94U

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-19

Last modified at

2018-10-19

Status

Released

Obsoleted

Not Assigned



94U : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 2.476 -0.108 -0.164
2 C13 C C2 N Y N 0 4.682 -0.468 -0.307
3 C20 C C3 N N N 0 -6.131 -1.871 1.489
4 C21 C C4 N N N 0 -6.207 1.069 -0.051
5 C22 C C5 N N N 0 -6.452 1.428 -1.518
6 C01 C C6 N Y N 0 -3.929 0.097 0.084
7 C02 C C7 N Y N 0 -3.4 1.382 0.068
8 C03 C C8 N Y N 0 -2.033 1.566 0.124
9 C04 C C9 N Y N 0 -1.186 0.468 0.197
10 C05 C C10 N Y N 0 -1.715 -0.816 0.213
11 C06 C C11 N Y N 0 -3.082 -1.001 0.162
12 N07 N N1 N N N 0 0.2 0.655 0.255
13 C08 C C12 N N N 0 1.026 -0.241 -0.322
14 O09 O O1 N N N 0 0.566 -1.16 -0.975
15 N11 N N2 N Y N 0 3.124 0.882 0.546
16 C12 C C13 N Y N 0 4.49 0.667 0.463
17 C14 C C14 N Y N 0 3.424 -0.953 -0.693
18 S15 S S1 N Y N 0 6.414 -0.761 -0.427
19 C16 C C15 N Y N 0 6.73 0.622 0.524
20 N17 N N3 N Y N 0 5.638 1.201 0.876
21 N18 N N4 N N N 0 -5.314 -0.09 0.026
22 C19 C C16 N N N 0 -5.872 -1.444 0.043
23 H202 H H1 N N N 0 -6.546 -2.879 1.502
24 H201 H H2 N N N 0 -5.194 -1.857 2.046
25 H203 H H3 N N N 0 -6.838 -1.181 1.95
26 H211 H H4 N N N 0 -5.748 1.916 0.459
27 H212 H H5 N N N 0 -7.156 0.829 0.428
28 H221 H H6 N N N 0 -5.503 1.668 -1.996
29 H223 H H7 N N N 0 -6.912 0.58 -2.027
30 H222 H H8 N N N 0 -7.117 2.29 -1.575
31 H021 H H9 N N N 0 -4.058 2.236 0.011
32 H031 H H10 N N N 0 -1.622 2.565 0.112
33 H051 H H11 N N N 0 -1.056 -1.671 0.269
34 H061 H H12 N N N 0 -3.493 -2.0 0.175
35 H071 H H13 N N N 0 0.567 1.429 0.71
36 H111 H H14 N N N 0 2.694 1.608 1.023
37 H141 H H15 N N N 0 3.234 -1.827 -1.3
38 H161 H H16 N N N 0 7.718 0.961 0.8
39 H192 H H17 N N N 0 -5.164 -2.134 -0.418
40 H191 H H18 N N N 0 -6.808 -1.459 -0.514



94U : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 S15 C S sing 1.71 N Y
2 C16 N17 C N doub 1.29 N Y
3 S15 C13 S C sing 1.76 N Y
4 N17 C12 N C sing 1.33 N Y
5 C13 C12 C C doub 1.38 N Y
6 C13 C14 C C sing 1.4 N Y
7 C12 N11 C N sing 1.39 N Y
8 C14 C10 C C doub 1.38 N Y
9 N11 C10 N C sing 1.38 N Y
10 C10 C08 C C sing 1.46 N N
11 C08 N07 C N sing 1.35 N N
12 C08 O09 C O doub 1.22 N N
13 N07 C04 N C sing 1.4 N N
14 C04 C03 C C doub 1.39 N Y
15 C04 C05 C C sing 1.39 N Y
16 C03 C02 C C sing 1.38 N Y
17 C05 C06 C C doub 1.38 N Y
18 C02 C01 C C doub 1.39 N Y
19 C06 C01 C C sing 1.39 N Y
20 C01 N18 C N sing 1.4 N N
21 N18 C19 N C sing 1.46 N N
22 N18 C21 N C sing 1.47 N N
23 C19 C20 C C sing 1.53 N N
24 C22 C21 C C sing 1.53 N N
25 C20 H202 C H sing 1.09 N N
26 C20 H201 C H sing 1.09 N N
27 C20 H203 C H sing 1.09 N N
28 C21 H211 C H sing 1.09 N N
29 C21 H212 C H sing 1.09 N N
30 C22 H221 C H sing 1.09 N N
31 C22 H223 C H sing 1.09 N N
32 C22 H222 C H sing 1.09 N N
33 C02 H021 C H sing 1.08 N N
34 C03 H031 C H sing 1.08 N N
35 C05 H051 C H sing 1.08 N N
36 C06 H061 C H sing 1.08 N N
37 N07 H071 N H sing 0.97 N N
38 N11 H111 N H sing 0.97 N N
39 C14 H141 C H sing 1.08 N N
40 C16 H161 C H sing 1.08 N N
41 C19 H192 C H sing 1.09 N N
42 C19 H191 C H sing 1.09 N N



94U : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
94U 5yz3 Open in New Window Bound ligand 2 1