Chemical Components in the PDB

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UW1 : Summary

Code

UW1

One-letter code

X

Molecule name

5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.7.6 5-azanyl-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)pyrazole-4-carboxamide

Formula

C19 H23 N5 O2

Formal charge

0

Molecular weight

353.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c3c(N)n(nc3c1cnc2c(c1)ccc(OCC)c2)C(C)(C)C)N
SMILES CACTVS 3.385 CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N)C(=O)N
Canonical SMILES CACTVS 3.385 CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N)C(=O)N

IUPAC InChI

InChI=1S/C19H23N5O2/c1-5-26-13-7-6-11-8-12(10-22-14(11)9-13)16-15(18(21)25)17(20)24(23-16)19(2,3)4/h6-10H,5,20H2,1-4H3,(H2,21,25)

IUPAC InChI key

XZLFLNWUBLMFQW-UHFFFAOYSA-N
UW1

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-30

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned



UW1 : 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 CAA C CAA N N N 0 8.54 0.558 -0.114
2 CAM C CAM N N N 0 7.079 0.958 -0.327
3 OAP O OAP N N N 0 6.225 -0.067 0.186
4 CAR C CAR N Y N 0 4.886 0.134 0.074
5 CAK C CAK N Y N 0 4.015 -0.819 0.551
6 CAH C CAH N Y N 0 4.41 1.308 -0.518
7 CAI C CAI N Y N 0 3.075 1.534 -0.642
8 CAW C CAW N Y N 0 2.158 0.578 -0.17
9 CAL C CAL N Y N 0 0.772 0.785 -0.284
10 CAX C CAX N Y N 0 2.63 -0.613 0.437
11 NAN N NAN N Y N 0 1.763 -1.524 0.893
12 CAJ C CAJ N Y N 0 0.469 -1.351 0.796
13 CAS C CAS N Y N 0 -0.075 -0.2 0.204
14 CAU C CAU N Y N 0 -1.545 -0.033 0.11
15 NAO N NAO N Y N 0 -2.21 1.094 0.213
16 NAY N NAY N Y N 0 -3.577 0.841 0.069
17 CAZ C CAZ N N N 0 -4.632 1.856 0.125
18 CAC C CAC N N N 0 -5.595 1.528 1.267
19 CAD C CAD N N N 0 -4.005 3.231 0.365
20 CAB C CAB N N N 0 -5.398 1.869 -1.2
21 CAT C CAT N Y N 0 -3.777 -0.476 -0.129
22 NAF N NAF N N N 0 -4.996 -1.097 -0.312
23 CAV C CAV N Y N 0 -2.53 -1.097 -0.122
24 CAQ C CAQ N N N 0 -2.257 -2.525 -0.306
25 OAG O OAG N N N 0 -2.227 -3.268 0.657
26 NAE N NAE N N N 0 -2.039 -3.016 -1.542
27 H1 H H1 N N N 0 9.192 1.339 -0.506
28 H2 H H2 N N N 0 8.729 0.427 0.951
29 H3 H H3 N N N 0 8.741 -0.378 -0.636
30 H4 H H4 N N N 0 6.879 1.893 0.194
31 H5 H H5 N N N 0 6.89 1.088 -1.393
32 H6 H H6 N N N 0 4.393 -1.72 1.01
33 H7 H H7 N N N 0 5.112 2.045 -0.882
34 H8 H H8 N N N 0 2.72 2.445 -1.1
35 H9 H H9 N N N 0 0.379 1.683 -0.736
36 H10 H H10 N N N 0 -0.195 -2.112 1.178
37 H11 H H11 N N N 0 -5.05 1.519 2.211
38 H12 H H12 N N N 0 -6.38 2.283 1.309
39 H13 H H13 N N N 0 -6.042 0.548 1.096
40 H14 H H14 N N N 0 -3.319 3.465 -0.449
41 H15 H H15 N N N 0 -4.791 3.986 0.407
42 H16 H H16 N N N 0 -3.46 3.222 1.309
43 H17 H H17 N N N 0 -5.844 0.889 -1.371
44 H18 H H18 N N N 0 -6.183 2.624 -1.158
45 H19 H H19 N N N 0 -4.712 2.103 -2.014
46 H20 H H20 N N N 0 -5.812 -0.574 -0.305
47 H21 H H21 N N N 0 -5.035 -2.057 -0.448
48 H22 H H22 N N N 0 -2.062 -2.424 -2.31
49 H23 H H23 N N N 0 -1.857 -3.961 -1.664



UW1 : 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 CAH CAI C C doub 1.36 N Y
2 CAH CAR C C sing 1.4 N Y
3 CAI CAW C C sing 1.41 N Y
4 OAP CAR O C sing 1.36 N N
5 OAP CAM O C sing 1.43 N N
6 CAR CAK C C doub 1.38 N Y
7 CAA CAM C C sing 1.53 N N
8 CAW CAL C C sing 1.41 N Y
9 CAW CAX C C doub 1.42 N Y
10 CAL CAS C C doub 1.39 N Y
11 CAK CAX C C sing 1.4 N Y
12 CAX NAN C N sing 1.34 N Y
13 CAS CAU C C sing 1.48 N N
14 CAS CAJ C C sing 1.4 N Y
15 OAG CAQ O C doub 1.22 N N
16 CAQ NAE C N sing 1.35 N N
17 CAQ CAV C C sing 1.47 N N
18 CAU CAV C C sing 1.47 N Y
19 CAU NAO C N doub 1.31 N Y
20 NAN CAJ N C doub 1.31 N Y
21 CAV CAT C C doub 1.39 N Y
22 CAB CAZ C C sing 1.53 N N
23 NAO NAY N N sing 1.4 N Y
24 CAT NAY C N sing 1.35 N Y
25 CAT NAF C N sing 1.38 N N
26 NAY CAZ N C sing 1.47 N N
27 CAZ CAD C C sing 1.53 N N
28 CAZ CAC C C sing 1.53 N N
29 CAA H1 C H sing 1.09 N N
30 CAA H2 C H sing 1.09 N N
31 CAA H3 C H sing 1.09 N N
32 CAM H4 C H sing 1.09 N N
33 CAM H5 C H sing 1.09 N N
34 CAK H6 C H sing 1.08 N N
35 CAH H7 C H sing 1.08 N N
36 CAI H8 C H sing 1.08 N N
37 CAL H9 C H sing 1.08 N N
38 CAJ H10 C H sing 1.08 N N
39 CAC H11 C H sing 1.09 N N
40 CAC H12 C H sing 1.09 N N
41 CAC H13 C H sing 1.09 N N
42 CAD H14 C H sing 1.09 N N
43 CAD H15 C H sing 1.09 N N
44 CAD H16 C H sing 1.09 N N
45 CAB H17 C H sing 1.09 N N
46 CAB H18 C H sing 1.09 N N
47 CAB H19 C H sing 1.09 N N
48 NAF H20 N H sing 0.97 N N
49 NAF H21 N H sing 0.97 N N
50 NAE H22 N H sing 0.97 N N
51 NAE H23 N H sing 0.97 N N



UW1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
UW1 4ona Open in New Window Bound ligand 1 1