Chemical Components in the PDB

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P63 : Summary

Code

P63

One-letter code

X

Molecule name

N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide
OpenEye OEToolkits 1.5.0 N-[3-[(8-cyano-4-phenylazanyl-pyrazolo[1,5-e][1,3,5]triazin-2-yl)amino]phenyl]ethanamide

Formula

C20 H16 N8 O

Formal charge

0

Molecular weight

384.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1cc(ccc1)Nc3nc2c(C#N)cnn2c(n3)Nc4ccccc4)C
SMILES CACTVS 3.341 CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1
SMILES OpenEye OEToolkits 1.5.0 CC(=O)Nc1cccc(c1)Nc2nc3c(cnn3c(n2)Nc4ccccc4)C#N
Canonical SMILES CACTVS 3.341 CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)Nc1cccc(c1)Nc2nc3c(cnn3c(n2)Nc4ccccc4)C#N

IUPAC InChI

InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)

IUPAC InChI key

QVKXQLGRDOMAGC-UHFFFAOYSA-N
P63

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



P63 : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N01 N N01 N Y N 0 -3.459 -2.689 -0.385
2 C02 C C02 N Y N 0 -2.837 -3.834 -0.472
3 C03 C C03 N Y N 0 -1.452 -3.609 -0.338
4 C04 C C04 N Y N 0 -1.279 -2.227 -0.163
5 N05 N N05 N Y N 0 -2.528 -1.665 -0.193
6 N06 N N06 N Y N 0 -0.208 -1.449 0.011
7 C07 C C07 N Y N 0 -0.354 -0.14 0.154
8 N08 N N08 N Y N 0 -1.565 0.424 0.127
9 C09 C C09 N Y N 0 -2.648 -0.31 -0.044
10 N10 N N10 N N N 0 -3.886 0.281 -0.07
11 C11 C C11 N Y N 0 -3.996 1.675 -0.032
12 C12 C C12 N Y N 0 -3.045 2.466 -0.663
13 C13 C C13 N Y N 0 -3.157 3.842 -0.623
14 C14 C C14 N Y N 0 -4.215 4.432 0.044
15 C15 C C15 N Y N 0 -5.164 3.647 0.673
16 C16 C C16 N Y N 0 -5.061 2.27 0.632
17 N17 N N17 N N N 0 0.761 0.654 0.333
18 C18 C C18 N Y N 0 2.021 0.065 0.479
19 C19 C C19 N Y N 0 3.145 0.695 -0.037
20 C20 C C20 N Y N 0 4.394 0.108 0.11
21 C21 C C21 N Y N 0 4.515 -1.107 0.773
22 C22 C C22 N Y N 0 3.394 -1.731 1.285
23 C23 C C23 N Y N 0 2.15 -1.147 1.145
24 C25 C C25 N N N 0 -0.419 -4.6 -0.374
25 N26 N N26 N N N 0 0.401 -5.386 -0.403
26 N27 N N27 N N N 0 5.53 0.739 -0.409
27 C28 C C28 N N N 0 5.613 2.084 -0.407
28 O29 O O29 N N N 0 4.751 2.745 0.133
29 C30 C C30 N N N 0 6.778 2.768 -1.077
30 H02 H H02 N N N 0 -3.307 -4.795 -0.621
31 HN10 H HN10 N N N 0 -4.685 -0.268 -0.115
32 H12 H H12 N N N 0 -2.218 2.006 -1.183
33 H13 H H13 N N N 0 -2.417 4.458 -1.113
34 H14 H H14 N N N 0 -4.3 5.508 0.074
35 H15 H H15 N N N 0 -5.989 4.111 1.193
36 H16 H H16 N N N 0 -5.805 1.658 1.12
37 HN17 H HN17 N N N 0 0.671 1.619 0.359
38 H19 H H19 N N N 0 3.048 1.639 -0.552
39 H21 H H21 N N N 0 5.487 -1.564 0.887
40 H22 H H22 N N N 0 3.491 -2.676 1.8
41 H23 H H23 N N N 0 1.276 -1.635 1.551
42 HN27 H HN27 N N N 0 6.257 0.208 -0.77
43 H301 H 1H30 N N N 0 7.443 2.017 -1.503
44 H302 H 2H30 N N N 0 6.41 3.419 -1.87
45 H303 H 3H30 N N N 0 7.322 3.361 -0.342



P63 : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N01 C02 N C doub 1.31 N Y
2 N01 N05 N N sing 1.4 N Y
3 C02 C03 C C sing 1.41 N Y
4 C02 H02 C H sing 1.08 N N
5 C03 C25 C C sing 1.43 N N
6 C03 C04 C C doub 1.4 N Y
7 C04 N06 C N sing 1.34 N Y
8 C04 N05 C N sing 1.37 N Y
9 N05 C09 N C sing 1.37 N Y
10 N06 C07 N C doub 1.32 N Y
11 C07 N17 C N sing 1.38 N N
12 C07 N08 C N sing 1.34 N Y
13 N08 C09 N C doub 1.32 N Y
14 C09 N10 C N sing 1.37 N N
15 N10 C11 N C sing 1.4 N N
16 N10 HN10 N H sing 0.97 N N
17 C11 C16 C C doub 1.39 N Y
18 C11 C12 C C sing 1.39 N Y
19 C12 C13 C C doub 1.38 N Y
20 C12 H12 C H sing 1.08 N N
21 C13 C14 C C sing 1.38 N Y
22 C13 H13 C H sing 1.08 N N
23 C14 C15 C C doub 1.38 N Y
24 C14 H14 C H sing 1.08 N N
25 C15 C16 C C sing 1.38 N Y
26 C15 H15 C H sing 1.08 N N
27 C16 H16 C H sing 1.08 N N
28 N17 C18 N C sing 1.4 N N
29 N17 HN17 N H sing 0.97 N N
30 C18 C19 C C doub 1.39 N Y
31 C18 C23 C C sing 1.39 N Y
32 C19 C20 C C sing 1.39 N Y
33 C19 H19 C H sing 1.08 N N
34 C20 N27 C N sing 1.4 N N
35 C20 C21 C C doub 1.39 N Y
36 C21 C22 C C sing 1.38 N Y
37 C21 H21 C H sing 1.08 N N
38 C22 C23 C C doub 1.38 N Y
39 C22 H22 C H sing 1.08 N N
40 C23 H23 C H sing 1.08 N N
41 C25 N26 C N trip 1.14 N N
42 N27 C28 N C sing 1.35 N N
43 N27 HN27 N H sing 0.97 N N
44 C28 O29 C O doub 1.21 N N
45 C28 C30 C C sing 1.51 N N
46 C30 H301 C H sing 1.09 N N
47 C30 H302 C H sing 1.09 N N
48 C30 H303 C H sing 1.09 N N



P63 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
P63 2pvn Open in New Window Bound ligand 1 1