Chemical Components in the PDB

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3P2 : Summary

Code

3P2

One-letter code

X

Molecule name

N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine
OpenEye OEToolkits 1.9.2 N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine

Formula

C21 H23 N5 O

Formal charge

0

Molecular weight

361.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccn2c(NC(C)(C)C)c(nc2c1)c4ccc(c3c(onc3C)C)cc4
SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc(cc2)c3nc4cnccn4c3NC(C)(C)C
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2ccc(cc2)c3c(n4ccncc4n3)NC(C)(C)C
Canonical SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc(cc2)c3nc4cnccn4c3NC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2ccc(cc2)c3c(n4ccncc4n3)NC(C)(C)C

IUPAC InChI

InChI=1S/C21H23N5O/c1-13-18(14(2)27-25-13)15-6-8-16(9-7-15)19-20(24-21(3,4)5)26-11-10-22-12-17(26)23-19/h6-12,24H,1-5H3

IUPAC InChI key

YXPVTKHEWGXKEY-UHFFFAOYSA-N
3P2

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-30

Last modified at

2014-10-24

Status

Released

Obsoleted

Not Assigned



3P2 : Atoms of Molecule

Total Number of Atoms: 50
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N Y N 0 6.557 0.155 -0.577
2 C2 C C1 N Y N 0 5.335 -0.089 -1.071
3 C3 C C2 N Y N 0 4.478 -0.048 -0.008
4 C4 C C3 N Y N 0 5.327 0.236 1.099
5 C5 C C4 N N N 0 4.913 0.394 2.539
6 C6 C C5 N N N 0 4.979 -0.354 -2.511
7 C8 C C6 N Y N 0 3.008 -0.251 -0.007
8 C13 C C7 N Y N 0 2.18 0.649 -0.677
9 C14 C C8 N Y N 0 -1.205 -0.833 -0.006
10 C16 C C9 N Y N 0 -3.143 -1.815 -0.015
11 C18 C C10 N Y N 0 -2.164 0.165 0.025
12 N1 N N1 N Y N 0 6.532 0.331 0.618
13 C9 C C11 N Y N 0 2.456 -1.344 0.659
14 C10 C C12 N Y N 0 1.092 -1.534 0.659
15 C11 C C13 N Y N 0 0.262 -0.63 -0.006
16 C12 C C14 N Y N 0 0.815 0.461 -0.677
17 N2 N N2 N Y N 0 -1.838 -2.017 -0.03
18 N3 N N3 N Y N 0 -3.375 -0.454 0.013
19 C25 C C15 N Y N 0 -4.249 -2.688 -0.033
20 N26 N N4 N Y N 0 -5.466 -2.199 -0.022
21 C27 C C16 N Y N 0 -5.688 -0.881 0.023
22 C28 C C17 N Y N 0 -4.669 0.001 0.032
23 N29 N N5 N N N 0 -1.934 1.537 0.062
24 C30 C C18 N N N 0 -3.197 2.285 0.001
25 C31 C C19 N N N 0 -3.977 1.867 -1.247
26 C32 C C20 N N N 0 -4.03 1.983 1.248
27 C33 C C21 N N N 0 -2.899 3.784 -0.063
28 H1 H H1 N N N 0 4.952 -0.574 3.037
29 H2 H H2 N N N 0 5.59 1.088 3.037
30 H3 H H3 N N N 0 3.896 0.785 2.583
31 H4 H H4 N N N 0 5.881 -0.32 -3.121
32 H5 H H5 N N N 0 4.519 -1.338 -2.596
33 H6 H H6 N N N 0 4.278 0.406 -2.858
34 H7 H H7 N N N 0 2.609 1.493 -1.197
35 H8 H H8 N N N 0 3.098 -2.043 1.174
36 H9 H H9 N N N 0 0.664 -2.381 1.174
37 H10 H H10 N N N 0 0.174 1.159 -1.195
38 H11 H H11 N N N 0 -4.095 -3.757 -0.055
39 H12 H H12 N N N 0 -6.705 -0.516 0.031
40 H13 H H13 N N N 0 -4.871 1.062 0.054
41 H14 H H14 N N N 0 -1.402 1.793 0.88
42 H15 H H15 N N N 0 -3.825 0.803 -1.431
43 H16 H H16 N N N 0 -5.039 2.06 -1.094
44 H17 H H17 N N N 0 -3.624 2.438 -2.105
45 H18 H H18 N N N 0 -3.689 2.61 2.072
46 H19 H H19 N N N 0 -5.08 2.191 1.043
47 H20 H H20 N N N 0 -3.912 0.933 1.518
48 H21 H H21 N N N 0 -2.306 4.0 -0.952
49 H22 H H22 N N N 0 -3.836 4.339 -0.109
50 H23 H H23 N N N 0 -2.343 4.083 0.826



3P2 : Chemical Bonds

Total Number of Bonds: 53
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C4 C C sing 1.51 N N
2 N1 C4 N C doub 1.3 N Y
3 N1 O1 N O sing 1.21 N Y
4 C4 C3 C C sing 1.42 N Y
5 O1 C2 O C sing 1.34 N Y
6 C13 C12 C C doub 1.38 N Y
7 C13 C8 C C sing 1.39 N Y
8 C3 C2 C C doub 1.37 N Y
9 C3 C8 C C sing 1.48 N N
10 C2 C6 C C sing 1.51 N N
11 C12 C11 C C sing 1.4 N Y
12 C8 C9 C C doub 1.39 N Y
13 N2 C14 N C sing 1.34 N Y
14 N2 C16 N C doub 1.32 N Y
15 C11 C14 C C sing 1.48 N N
16 C11 C10 C C doub 1.4 N Y
17 C25 C16 C C sing 1.41 N Y
18 C25 N26 C N doub 1.31 N Y
19 C9 C10 C C sing 1.38 N Y
20 C14 C18 C C doub 1.38 N Y
21 C16 N3 C N sing 1.38 N Y
22 N26 C27 N C sing 1.34 N Y
23 N3 C18 N C sing 1.36 N Y
24 N3 C28 N C sing 1.37 N Y
25 C18 N29 C N sing 1.39 N N
26 C27 C28 C C doub 1.35 N Y
27 C33 C30 C C sing 1.53 N N
28 N29 C30 N C sing 1.47 N N
29 C30 C32 C C sing 1.53 N N
30 C30 C31 C C sing 1.53 N N
31 C5 H1 C H sing 1.09 N N
32 C5 H2 C H sing 1.09 N N
33 C5 H3 C H sing 1.09 N N
34 C6 H4 C H sing 1.09 N N
35 C6 H5 C H sing 1.09 N N
36 C6 H6 C H sing 1.09 N N
37 C13 H7 C H sing 1.08 N N
38 C9 H8 C H sing 1.08 N N
39 C10 H9 C H sing 1.08 N N
40 C12 H10 C H sing 1.08 N N
41 C25 H11 C H sing 1.08 N N
42 C27 H12 C H sing 1.08 N N
43 C28 H13 C H sing 1.08 N N
44 N29 H14 N H sing 1.01 N N
45 C31 H15 C H sing 1.09 N N
46 C31 H16 C H sing 1.09 N N
47 C31 H17 C H sing 1.09 N N
48 C32 H18 C H sing 1.09 N N
49 C32 H19 C H sing 1.09 N N
50 C32 H20 C H sing 1.09 N N
51 C33 H21 C H sing 1.09 N N
52 C33 H22 C H sing 1.09 N N
53 C33 H23 C H sing 1.09 N N



3P2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3P2 4wiv Open in New Window Bound ligand 1 1