Chemical Components in the PDB

pdbe.org/chem
spacer

1UH : Summary

Code

1UH

One-letter code

X

Molecule name

2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine
OpenEye OEToolkits 1.7.6 2-(1-benzothiophen-7-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-7-amine

Formula

C23 H21 N5 O S

Formal charge

0

Molecular weight

415.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1n(cc(c1)c3c2cc(oc2c(nc3)N)c5cccc4c5scc4)C6CCNCC6
SMILES CACTVS 3.370 Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56
SMILES OpenEye OEToolkits 1.7.6 c1cc2ccsc2c(c1)c3cc4c(cnc(c4o3)N)c5cnn(c5)C6CCNCC6
Canonical SMILES CACTVS 3.370 Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2ccsc2c(c1)c3cc4c(cnc(c4o3)N)c5cnn(c5)C6CCNCC6

IUPAC InChI

InChI=1S/C23H21N5OS/c24-23-21-18(10-20(29-21)17-3-1-2-14-6-9-30-22(14)17)19(12-26-23)15-11-27-28(13-15)16-4-7-25-8-5-16/h1-3,6,9-13,16,25H,4-5,7-8H2,(H2,24,26)

IUPAC InChI key

HYMAZAOGZLVDSM-UHFFFAOYSA-N
1UH

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-07

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned



1UH : 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 4.482 0.881 0.044
2 C10 C C10 N Y N 0 2.175 0.046 -0.443
3 C12 C C12 N Y N 0 1.211 -1.951 -0.536
4 C13 C C13 N Y N 0 0.236 -1.041 -0.092
5 C14 C C14 N Y N 0 0.896 0.258 -0.04
6 C15 C C15 N Y N 0 -1.057 -1.52 0.2
7 C16 C C16 N Y N 0 -1.319 -2.871 0.02
8 C18 C C18 N Y N 0 0.854 -3.292 -0.681
9 C2 C C2 N Y N 0 5.465 1.866 -0.062
10 C20 C C20 N Y N 0 -2.118 -0.599 0.677
11 C21 C C21 N Y N 0 -2.008 0.316 1.743
12 C24 C C24 N Y N 0 -3.379 -0.488 0.167
13 C25 C C25 N N N 0 -5.406 0.899 0.669
14 C26 C C26 N N N 0 -6.261 -0.292 0.228
15 C27 C C27 N N N 0 -7.688 0.187 -0.051
16 C29 C C29 N N N 0 -6.891 2.387 -0.678
17 C3 C C3 N Y N 0 3.217 1.087 -0.547
18 C30 C C30 N N N 0 -5.439 1.975 -0.42
19 C4 C C4 N Y N 0 5.164 3.06 -0.754
20 C5 C C5 N Y N 0 2.95 2.272 -1.221
21 C6 C C6 N Y N 0 3.927 3.249 -1.318
22 C7 C C7 N Y N 0 6.695 1.477 0.61
23 C8 C C8 N Y N 0 6.665 0.288 1.177
24 H1 H H1 N N N 0 1.553 -5.145 -1.23
25 H10 H H10 N N N 0 -3.786 -1.054 -0.657
26 H11 H H11 N N N 0 -1.133 0.473 2.356
27 H12 H H12 N N N 0 -5.803 1.309 1.598
28 H13 H H13 N N N 0 -4.867 2.843 -0.092
29 H14 H H14 N N N 0 -5.005 1.578 -1.337
30 H15 H H15 N N N 0 -7.32 2.797 0.236
31 H16 H H16 N N N 0 -6.919 3.143 -1.463
32 H17 H H17 N N N 0 -7.312 0.839 -1.966
33 H19 H H19 N N N 0 -8.113 0.607 0.861
34 H2 H H2 N N N 0 2.699 -3.921 -1.332
35 H20 H H20 N N N 0 -8.296 -0.656 -0.38
36 H21 H H21 N N N 0 -5.839 -0.725 -0.679
37 H22 H H22 N N N 0 -6.277 -1.043 1.018
38 H3 H H3 N N N 0 -2.306 -3.254 0.229
39 H4 H H4 N N N 0 0.456 1.198 0.258
40 H5 H H5 N N N 0 1.981 2.432 -1.669
41 H6 H H6 N N N 0 3.714 4.168 -1.844
42 H7 H H7 N N N 0 5.914 3.832 -0.839
43 H8 H H8 N N N 0 7.493 -0.153 1.712
44 H9 H H9 N N N 0 7.568 2.113 0.638
45 N17 N N17 N Y N 0 -0.376 -3.695 -0.405
46 N19 N N19 N N N 0 1.798 -4.213 -1.125
47 N22 N N22 N Y N 0 -3.147 0.947 1.855
48 N23 N N23 N Y N 0 -4.025 0.459 0.88
49 N28 N N28 N N N 0 -7.667 1.214 -1.1
50 O11 O O11 N Y N 0 2.351 -1.258 -0.733
51 S9 S S9 N Y N 0 5.109 -0.488 0.953



1UH : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N28 C27 N C sing 1.47 N N
2 N28 C29 N C sing 1.47 N N
3 C26 C27 C C sing 1.53 N N
4 C26 C25 C C sing 1.53 N N
5 N22 C21 N C doub 1.31 N Y
6 N22 N23 N N sing 1.4 N Y
7 C29 C30 C C sing 1.53 N N
8 C30 C25 C C sing 1.53 N N
9 C6 C5 C C doub 1.39 N Y
10 C6 C4 C C sing 1.37 N Y
11 C21 C20 C C sing 1.41 N Y
12 C5 C3 C C sing 1.39 N Y
13 C25 N23 C N sing 1.46 N N
14 C4 C2 C C doub 1.41 N Y
15 N23 C24 N C sing 1.35 N Y
16 C20 C24 C C doub 1.36 N Y
17 C20 C15 C C sing 1.48 N N
18 C3 C10 C C sing 1.48 N N
19 C3 C1 C C doub 1.41 N Y
20 C14 C10 C C doub 1.36 N Y
21 C14 C13 C C sing 1.46 N Y
22 C2 C1 C C sing 1.4 N Y
23 C2 C7 C C sing 1.45 N Y
24 C10 O11 C O sing 1.35 N Y
25 C1 S9 C S sing 1.76 N Y
26 C13 C15 C C doub 1.41 N Y
27 C13 C12 C C sing 1.41 N Y
28 C15 C16 C C sing 1.39 N Y
29 C7 C8 C C doub 1.32 N Y
30 O11 C12 O C sing 1.35 N Y
31 C12 C18 C C doub 1.4 N Y
32 C16 N17 C N doub 1.32 N Y
33 S9 C8 S C sing 1.75 N Y
34 C18 N17 C N sing 1.32 N Y
35 C18 N19 C N sing 1.39 N N
36 N19 H1 N H sing 0.97 N N
37 N19 H2 N H sing 0.97 N N
38 C16 H3 C H sing 1.08 N N
39 C14 H4 C H sing 1.08 N N
40 C5 H5 C H sing 1.08 N N
41 C6 H6 C H sing 1.08 N N
42 C4 H7 C H sing 1.08 N N
43 C8 H8 C H sing 1.08 N N
44 C7 H9 C H sing 1.08 N N
45 C24 H10 C H sing 1.08 N N
46 C21 H11 C H sing 1.08 N N
47 C25 H12 C H sing 1.09 N N
48 C30 H13 C H sing 1.09 N N
49 C30 H14 C H sing 1.09 N N
50 C29 H15 C H sing 1.09 N N
51 C29 H16 C H sing 1.09 N N
52 N28 H17 N H sing 1.01 N N
53 C27 H19 C H sing 1.09 N N
54 C27 H20 C H sing 1.09 N N
55 C26 H21 C H sing 1.09 N N
56 C26 H22 C H sing 1.09 N N



1UH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1UH 4l3p Open in New Window Bound ligand 1 1