Chemical Components in the PDB

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LQQ : Summary

Code

LQQ

One-letter code

X

Molecule name

6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE

Synonyms

Palbociclib

Systematic names

ProgramVersionName
ACDLabs 10.04 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.5.0 8-cyclopentyl-6-ethanoyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[6,5-d]pyrimidin-7-one

Formula

C24 H29 N7 O2

Formal charge

0

Molecular weight

447.533 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(c1nc(ncc1C(=C2C(=O)C)C)Nc3ncc(cc3)N4CCNCC4)C5CCCC5
SMILES CACTVS 3.341 CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C
Canonical SMILES CACTVS 3.341 CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C

IUPAC InChI

InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)

IUPAC InChI key

AHJRHEGDXFFMBM-UHFFFAOYSA-N
LQQ

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-28

Last modified at

2016-08-03

Status

Released

Obsoleted

Not Assigned



LQQ : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O01 O O01 N N N 0
2 C02 C C02 N N N 0
3 C01 C C01 N N N 0
4 C03 C C03 N Y N 0
5 C04 C C04 N Y N 0
6 C05 C C05 N N N 0
7 C06 C C06 N Y N 0
8 C07 C C07 N Y N 0
9 N01 N N01 N Y N 0
10 C08 C C08 N Y N 0
11 N02 N N02 N Y N 0
12 C09 C C09 N Y N 0
13 N03 N N03 N Y N 0
14 C10 C C10 N N N 0
15 C11 C C11 N N N 0
16 C12 C C12 N N N 0
17 C13 C C13 N N N 0
18 C14 C C14 N N N 0
19 C15 C C15 N Y N 0
20 O02 O O02 N N N 0
21 N04 N N04 N N N 0
22 C16 C C16 N Y N 0
23 N05 N N05 N Y N 0
24 C17 C C17 N Y N 0
25 C18 C C18 N Y N 0
26 C19 C C19 N Y N 0
27 C20 C C20 N Y N 0
28 N06 N N06 N N N 0
29 C21 C C21 N N N 0
30 C22 C C22 N N N 0
31 N07 N N07 N N N 0
32 C23 C C23 N N N 0
33 C24 C C24 N N N 0
34 H011 H 1H01 N N N 0
35 H012 H 2H01 N N N 0
36 H013 H 3H01 N N N 0
37 H051 H 1H05 N N N 0
38 H052 H 2H05 N N N 0
39 H053 H 3H05 N N N 0
40 H1 H H1 N N N 0
41 H10 H H10 N N N 0
42 H111 H 1H11 N N N 0
43 H112 H 2H11 N N N 0
44 H121 H 1H12 N N N 0
45 H122 H 2H12 N N N 0
46 H131 H 1H13 N N N 0
47 H132 H 2H13 N N N 0
48 H141 H 1H14 N N N 0
49 H142 H 2H14 N N N 0
50 H04 H H04 N N N 0
51 H17 H H17 N N N 0
52 H19 H H19 N N N 0
53 H20 H H20 N N N 0
54 H211 H 1H21 N N N 0
55 H212 H 2H21 N N N 0
56 H221 H 1H22 N N N 0
57 H222 H 2H22 N N N 0
58 H07 H H07 N N N 0
59 H231 H 1H23 N N N 0
60 H232 H 2H23 N N N 0
61 H241 H 1H24 N N N 0
62 H242 H 2H24 N N N 0



LQQ : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O01 C02 O C doub N N
2 C02 C01 C C sing N N
3 C02 C03 C C sing N N
4 C01 H011 C H sing N N
5 C01 H012 C H sing N N
6 C01 H013 C H sing N N
7 C03 C04 C C doub N Y
8 C03 C15 C C sing N Y
9 C04 C05 C C sing N N
10 C04 C06 C C sing N Y
11 C05 H051 C H sing N N
12 C05 H052 C H sing N N
13 C05 H053 C H sing N N
14 C06 C07 C C sing N Y
15 C06 C09 C C doub N Y
16 C07 N01 C N doub N Y
17 C07 H1 C H sing N N
18 N01 C08 N C sing N Y
19 C08 N02 C N doub N Y
20 C08 N04 C N sing N N
21 N02 C09 N C sing N Y
22 C09 N03 C N sing N Y
23 N03 C10 N C sing N N
24 N03 C15 N C sing N Y
25 C10 C11 C C sing N N
26 C10 C14 C C sing N N
27 C10 H10 C H sing N N
28 C11 C12 C C sing N N
29 C11 H111 C H sing N N
30 C11 H112 C H sing N N
31 C12 C13 C C sing N N
32 C12 H121 C H sing N N
33 C12 H122 C H sing N N
34 C13 C14 C C sing N N
35 C13 H131 C H sing N N
36 C13 H132 C H sing N N
37 C14 H141 C H sing N N
38 C14 H142 C H sing N N
39 C15 O02 C O doub N N
40 N04 C16 N C sing N N
41 N04 H04 N H sing N N
42 C16 N05 C N doub N Y
43 C16 C20 C C sing N Y
44 N05 C17 N C sing N Y
45 C17 C18 C C doub N Y
46 C17 H17 C H sing N N
47 C18 C19 C C sing N Y
48 C18 N06 C N sing N N
49 C19 C20 C C doub N Y
50 C19 H19 C H sing N N
51 C20 H20 C H sing N N
52 N06 C21 N C sing N N
53 N06 C24 N C sing N N
54 C21 C22 C C sing N N
55 C21 H211 C H sing N N
56 C21 H212 C H sing N N
57 C22 N07 C N sing N N
58 C22 H221 C H sing N N
59 C22 H222 C H sing N N
60 N07 C23 N C sing N N
61 N07 H07 N H sing N N
62 C23 C24 C C sing N N
63 C23 H231 C H sing N N
64 C23 H232 C H sing N N
65 C24 H241 C H sing N N
66 C24 H242 C H sing N N



LQQ : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
LQQ 2euf Open in New Window Bound ligand 1 1
LQQ 5l2i Open in New Window Bound ligand 1 1