Chemical Components in the PDB

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P01 : Summary

Code

P01

One-letter code

X

Molecule name

2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL

Synonyms

PURVALANOL A

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-({6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol
OpenEye OEToolkits 1.5.0 (2R)-2-[[6-[(3-chlorophenyl)amino]-9-propan-2-yl-purin-2-yl]amino]-3-methyl-butan-1-ol

Formula

C19 H25 Cl N6 O

Formal charge

0

Molecular weight

388.894 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc(c1)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
SMILES CACTVS 3.341 CC(C)[CH](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cccc(c3)Cl
Canonical SMILES CACTVS 3.341 CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

IUPAC InChI key

PMXCMJLOPOFPBT-HNNXBMFYSA-N
P01

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



P01 : Atoms of Molecule

Total Number of Atoms: 52
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N N N 0 -5.335 -0.694 -0.141
2 C11 C C11 N N N 0 -6.024 -1.248 -1.39
3 C12 C C12 N N N 0 -6.162 -1.049 1.097
4 C1A C C1A N Y N 0 1.881 -1.61 0.454
5 C2 C C2 N Y N 0 -1.192 1.044 -0.051
6 C22 C C22 R N N 0 0.528 2.814 -0.098
7 C23 C C23 N N N 0 1.132 2.727 -1.501
8 C25 C C25 N N N 0 0.608 4.257 0.403
9 C26 C C26 N N N 0 0.0050 4.344 1.806
10 C27 C C27 N N N 0 2.071 4.701 0.449
11 C2A C C2A N Y N 0 2.145 -0.478 1.215
12 C3A C C3A N Y N 0 3.445 -0.039 1.37
13 C4 C C4 N Y N 0 -2.809 -0.596 -0.0090
14 C4A C C4A N Y N 0 4.484 -0.724 0.767
15 C5 C C5 N Y N 0 -1.804 -1.568 0.125
16 C5A C C5A N Y N 0 4.225 -1.851 0.0070
17 C6 C C6 N Y N 0 -0.465 -1.141 0.165
18 C6A C C6A N Y N 0 2.926 -2.299 -0.146
19 C8 C C8 N Y N 0 -3.707 -2.608 0.103
20 CL1 CL CL1 N N N 0 5.532 -2.708 -0.748
21 H10 H H10 N N N 0 -5.25 0.389 -0.223
22 H111 H 1H11 N N N 0 -6.109 -2.331 -1.308
23 H112 H 2H11 N N N 0 -7.019 -0.811 -1.48
24 H113 H 3H11 N N N 0 -5.435 -0.995 -2.272
25 H121 H 1H12 N N N 0 -7.156 -0.612 1.007
26 H122 H 2H12 N N N 0 -6.246 -2.132 1.179
27 H123 H 3H12 N N N 0 -5.671 -0.654 1.987
28 H21 H H21 N N N 0 -1.577 3.049 -0.234
29 H22 H H22 N N N 0 1.084 2.163 0.578
30 H231 H 1H23 N N N 0 2.196 2.957 -1.454
31 H232 H 2H23 N N N 0 0.995 1.719 -1.894
32 H24 H H24 N N N 0 0.888 3.577 -3.231
33 H25 H H25 N N N 0 0.052 4.907 -0.272
34 H261 H 1H26 N N N 0 0.062 5.372 2.163
35 H262 H 2H26 N N N 0 -1.038 4.028 1.774
36 H263 H 3H26 N N N 0 0.561 3.694 2.482
37 H271 H 1H27 N N N 0 2.628 4.051 1.124
38 H272 H 2H27 N N N 0 2.501 4.639 -0.551
39 H273 H 3H27 N N N 0 2.128 5.729 0.805
40 H2A H H2A N N N 0 1.334 0.058 1.686
41 H3A H H3A N N N 0 3.651 0.841 1.961
42 H4A H H4A N N N 0 5.5 -0.379 0.889
43 H6A H H6A N N N 0 2.724 -3.179 -0.739
44 H8 H H8 N N N 0 -4.438 -3.403 0.126
45 HN6 H HN6 N N N 0 0.375 -3.007 0.279
46 N1 N N1 N Y N 0 -0.211 0.16 0.074
47 N21 N N21 N N N 0 -0.873 2.389 -0.142
48 N3 N N3 N Y N 0 -2.465 0.685 -0.088
49 N6 N N6 N N N 0 0.565 -2.056 0.296
50 N7 N N7 N Y N 0 -2.42 -2.774 0.188
51 N9 N N9 N Y N 0 -3.998 -1.281 -0.02
52 O24 O O24 N N N 0 0.479 3.664 -2.359



P01 : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL1 C5A CL C sing 1.74 N N
2 C5A C6A C C doub 1.38 N Y
3 C5A C4A C C sing 1.38 N Y
4 C6A C1A C C sing 1.39 N Y
5 C6A H6A C H sing 1.08 N N
6 C1A C2A C C doub 1.39 N Y
7 C1A N6 C N sing 1.4 N N
8 C2A C3A C C sing 1.38 N Y
9 C2A H2A C H sing 1.08 N N
10 C3A C4A C C doub 1.38 N Y
11 C3A H3A C H sing 1.08 N N
12 C4A H4A C H sing 1.08 N N
13 N6 C6 N C sing 1.38 N N
14 N6 HN6 N H sing 0.97 N N
15 C6 C5 C C doub 1.41 N Y
16 C6 N1 C N sing 1.33 N Y
17 C5 N7 C N sing 1.36 N Y
18 C5 C4 C C sing 1.4 N Y
19 N7 C8 N C doub 1.3 N Y
20 C4 N9 C N sing 1.37 N Y
21 C4 N3 C N doub 1.33 N Y
22 N9 C10 N C sing 1.47 N N
23 N9 C8 N C sing 1.36 N Y
24 C10 C11 C C sing 1.53 N N
25 C10 C12 C C sing 1.53 N N
26 C10 H10 C H sing 1.09 N N
27 C11 H111 C H sing 1.09 N N
28 C11 H112 C H sing 1.09 N N
29 C11 H113 C H sing 1.09 N N
30 C12 H121 C H sing 1.09 N N
31 C12 H122 C H sing 1.09 N N
32 C12 H123 C H sing 1.09 N N
33 C8 H8 C H sing 1.08 N N
34 N3 C2 N C sing 1.32 N Y
35 C2 N1 C N doub 1.33 N Y
36 C2 N21 C N sing 1.39 N N
37 N21 C22 N C sing 1.46 N N
38 N21 H21 N H sing 0.97 N N
39 C22 C25 C C sing 1.53 N N
40 C22 C23 C C sing 1.53 N N
41 C22 H22 C H sing 1.09 N N
42 C25 C26 C C sing 1.53 N N
43 C25 C27 C C sing 1.53 N N
44 C25 H25 C H sing 1.09 N N
45 C26 H261 C H sing 1.09 N N
46 C26 H262 C H sing 1.09 N N
47 C26 H263 C H sing 1.09 N N
48 C27 H271 C H sing 1.09 N N
49 C27 H272 C H sing 1.09 N N
50 C27 H273 C H sing 1.09 N N
51 C23 O24 C O sing 1.43 N N
52 C23 H231 C H sing 1.09 N N
53 C23 H232 C H sing 1.09 N N
54 O24 H24 O H sing 0.97 N N



P01 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
P01 1yom Open in New Window Bound ligand 2 1
P01 2izu Open in New Window Bound ligand 1 1
P01 2z7s Open in New Window Bound ligand 1 1