Chemical Components in the PDB

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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 N19 N N19 N N N 0 1.798 -4.213 -1.125
2 C18 C C18 N Y N 0 0.854 -3.292 -0.681
3 C12 C C12 N Y N 0 1.211 -1.951 -0.536
4 O11 O O11 N Y N 0 2.351 -1.258 -0.733
5 N17 N N17 N Y N 0 -0.376 -3.695 -0.405
6 C16 C C16 N Y N 0 -1.319 -2.871 0.02
7 C15 C C15 N Y N 0 -1.057 -1.52 0.2
8 C13 C C13 N Y N 0 0.236 -1.041 -0.092
9 C14 C C14 N Y N 0 0.896 0.258 -0.04
10 C10 C C10 N Y N 0 2.175 0.046 -0.443
11 C3 C C3 N Y N 0 3.217 1.087 -0.547
12 C5 C C5 N Y N 0 2.95 2.272 -1.221
13 C6 C C6 N Y N 0 3.927 3.249 -1.318
14 C4 C C4 N Y N 0 5.164 3.06 -0.754
15 C1 C C1 N Y N 0 4.482 0.881 0.044
16 S9 S S9 N Y N 0 5.109 -0.488 0.953
17 C8 C C8 N Y N 0 6.665 0.288 1.177
18 C7 C C7 N Y N 0 6.695 1.477 0.61
19 C2 C C2 N Y N 0 5.465 1.866 -0.062
20 C20 C C20 N Y N 0 -2.118 -0.599 0.677
21 C24 C C24 N Y N 0 -3.379 -0.488 0.167
22 N23 N N23 N Y N 0 -4.025 0.459 0.88
23 N22 N N22 N Y N 0 -3.147 0.947 1.855
24 C21 C C21 N Y N 0 -2.008 0.316 1.743
25 C25 C C25 N N N 0 -5.406 0.899 0.669
26 C30 C C30 N N N 0 -5.439 1.975 -0.42
27 C29 C C29 N N N 0 -6.891 2.387 -0.678
28 N28 N N28 N N N 0 -7.667 1.214 -1.1
29 C27 C C27 N N N 0 -7.688 0.187 -0.051
30 C26 C C26 N N N 0 -6.261 -0.292 0.228
31 H1 H H1 N N N 0 1.553 -5.145 -1.23
32 H2 H H2 N N N 0 2.699 -3.921 -1.332
33 H3 H H3 N N N 0 -2.306 -3.254 0.229
34 H4 H H4 N N N 0 0.456 1.198 0.258
35 H5 H H5 N N N 0 1.981 2.432 -1.669
36 H6 H H6 N N N 0 3.714 4.168 -1.844
37 H7 H H7 N N N 0 5.914 3.832 -0.839
38 H8 H H8 N N N 0 7.493 -0.153 1.712
39 H9 H H9 N N N 0 7.568 2.113 0.638
40 H10 H H10 N N N 0 -3.786 -1.054 -0.657
41 H11 H H11 N N N 0 -1.133 0.473 2.356
42 H12 H H12 N N N 0 -5.803 1.309 1.598
43 H13 H H13 N N N 0 -4.867 2.843 -0.092
44 H14 H H14 N N N 0 -5.005 1.578 -1.337
45 H15 H H15 N N N 0 -7.32 2.797 0.236
46 H16 H H16 N N N 0 -6.919 3.143 -1.463
47 H17 H H17 N N N 0 -7.312 0.839 -1.966
48 H19 H H19 N N N 0 -8.113 0.607 0.861
49 H20 H H20 N N N 0 -8.296 -0.656 -0.38
50 H21 H H21 N N N 0 -5.839 -0.725 -0.679
51 H22 H H22 N N N 0 -6.277 -1.043 1.018



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 1.4681863 N N
2 N28 C29 N C sing 1.4683968 N N
3 C26 C27 C C sing 1.5308857 N N
4 C26 C25 C C sing 1.5310085 N N
5 N22 C21 N C doub 1.3069147 N Y
6 N22 N23 N N sing 1.3998761 N Y
7 C29 C30 C C sing 1.5312126 N N
8 C30 C25 C C sing 1.5312694 N N
9 C6 C5 C C doub 1.3850874 N Y
10 C6 C4 C C sing 1.3725837 N Y
11 C21 C20 C C sing 1.4091419 N Y
12 C5 C3 C C sing 1.3891689 N Y
13 C25 N23 C N sing 1.4646782 N N
14 C4 C2 C C doub 1.4124805 N Y
15 N23 C24 N C sing 1.3499978 N Y
16 C20 C24 C C doub 1.3647498 N Y
17 C20 C15 C C sing 1.4837422 N N
18 C3 C10 C C sing 1.4765707 N N
19 C3 C1 C C doub 1.4113617 N Y
20 C14 C10 C C doub 1.3576428 N Y
21 C14 C13 C C sing 1.4579798 N Y
22 C2 C1 C C sing 1.3956182 N Y
23 C2 C7 C C sing 1.4545807 N Y
24 C10 O11 C O sing 1.347402 N Y
25 C1 S9 C S sing 1.758855 N Y
26 C13 C15 C C doub 1.4094517 N Y
27 C13 C12 C C sing 1.4056532 N Y
28 C15 C16 C C sing 1.3878922 N Y
29 C7 C8 C C doub 1.3176153 N Y
30 O11 C12 O C sing 1.3485763 N Y
31 C12 C18 C C doub 1.3952616 N Y
32 C16 N17 C N doub 1.322441 N Y
33 S9 C8 S C sing 1.7531366 N Y
34 C18 N17 C N sing 1.3234369 N Y
35 C18 N19 C N sing 1.3915865 N N
36 N19 H1 N H sing 0.96936786 N N
37 N19 H2 N H sing 0.9694916 N N
38 C16 H3 C H sing 1.079138 N N
39 C14 H4 C H sing 1.0798167 N N
40 C5 H5 C H sing 1.0794744 N N
41 C6 H6 C H sing 1.0800954 N N
42 C4 H7 C H sing 1.0796801 N N
43 C8 H8 C H sing 1.079949 N N
44 C7 H9 C H sing 1.080467 N N
45 C24 H10 C H sing 1.0793428 N N
46 C21 H11 C H sing 1.0798347 N N
47 C25 H12 C H sing 1.0902982 N N
48 C30 H13 C H sing 1.0900422 N N
49 C30 H14 C H sing 1.0894283 N N
50 C29 H15 C H sing 1.0897417 N N
51 C29 H16 C H sing 1.0902041 N N
52 N28 H17 N H sing 1.0082688 N N
53 C27 H19 C H sing 1.0903069 N N
54 C27 H20 C H sing 1.0902083 N N
55 C26 H21 C H sing 1.090056 N N
56 C26 H22 C H sing 1.0901179 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