Chemical Components in the PDB

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1K0 : Summary

Code

1K0

One-letter code

X

Molecule name

2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one
OpenEye OEToolkits 1.7.6 2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5,7-dimethoxy-3H-quinazolin-4-one

Formula

C20 H22 N2 O5

Formal charge

0

Molecular weight

370.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3c(N=C(c1cc(c(OCCO)c(c1)C)C)N2)cc(OC)cc3OC
SMILES CACTVS 3.370 COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC
Canonical SMILES CACTVS 3.370 COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC

IUPAC InChI

InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)

IUPAC InChI key

NETXMUIMUZJUTB-UHFFFAOYSA-N
1K0

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-25

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned



1K0 : 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 O1 O O1 N N N 0 5.162 2.887 -0.045
2 C1 C C1 N N N 0 6.582 2.743 -0.109
3 C2 C C2 N Y N 0 4.426 1.747 -0.034
4 C3 C C3 N Y N 0 5.069 0.513 -0.08
5 C4 C C4 N Y N 0 4.338 -0.66 -0.07
6 N1 N N1 N N N 0 0.773 -1.657 0.056
7 C5 C C5 N N N 0 6.397 -1.841 -0.169
8 O2 O O2 N N N 0 4.969 -1.86 -0.114
9 C6 C C6 N Y N 0 2.94 -0.6 -0.014
10 O3 O O3 N N N 0 -5.364 0.04 0.326
11 N2 N N2 N N N 0 0.933 0.691 0.087
12 C7 C C7 N N N 0 2.116 -1.812 0.0
13 C8 C C8 N N N 0 0.219 -0.406 0.098
14 O4 O O4 N N N 0 -7.836 1.468 0.0010
15 O5 O O5 N N N 0 2.622 -2.919 -0.038
16 C9 C C9 N Y N 0 -1.252 -0.289 0.158
17 C18 C C18 N Y N 0 -1.852 0.972 0.202
18 C16 C C16 N Y N 0 -3.225 1.077 0.259
19 C17 C C17 N N N 0 -3.874 2.436 0.306
20 C13 C C13 N Y N 0 -4.011 -0.068 0.271
21 C14 C C14 N N N 0 -6.06 0.112 -0.919
22 C15 C C15 N N N 0 -7.563 0.229 -0.657
23 C11 C C11 N Y N 0 -3.418 -1.324 0.228
24 C12 C C12 N N N 0 -4.276 -2.563 0.242
25 C10 C C10 N Y N 0 -2.046 -1.438 0.166
26 C19 C C19 N Y N 0 2.286 0.654 0.032
27 C20 C C20 N Y N 0 3.046 1.824 0.027
28 H1 H H1 N N N 0 6.929 2.178 0.757
29 H2 H H2 N N N 0 6.852 2.212 -1.021
30 H3 H H3 N N N 0 7.048 3.728 -0.11
31 H4 H H4 N N N 0 6.148 0.472 -0.123
32 H5 H H5 N N N 0 0.198 -2.438 0.066
33 H6 H H6 N N N 0 6.773 -2.863 -0.201
34 H7 H H7 N N N 0 6.718 -1.308 -1.064
35 H8 H H8 N N N 0 6.788 -1.336 0.714
36 H9 H H9 N N N 0 -8.772 1.61 0.199
37 H10 H H10 N N N 0 -1.242 1.862 0.192
38 H11 H H11 N N N 0 -4.071 2.78 -0.709
39 H12 H H12 N N N 0 -4.812 2.372 0.857
40 H13 H H13 N N N 0 -3.207 3.14 0.805
41 H14 H H14 N N N 0 -5.719 0.984 -1.476
42 H15 H H15 N N N 0 -5.862 -0.79 -1.499
43 H16 H H16 N N N 0 -7.887 -0.598 -0.025
44 H17 H H17 N N N 0 -8.101 0.195 -1.605
45 H18 H H18 N N N 0 -4.523 -2.845 -0.781
46 H19 H H19 N N N 0 -3.731 -3.376 0.722
47 H20 H H20 N N N 0 -5.193 -2.363 0.796
48 H21 H H21 N N N 0 -1.586 -2.414 0.127
49 H22 H H22 N N N 0 2.558 2.787 0.066



1K0 : 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 C5 O2 C O sing 1.429185 N N
2 O2 C4 O C sing 1.3565017 N N
3 C3 C4 C C doub 1.3821685 N Y
4 C3 C2 C C sing 1.392236 N Y
5 O1 C2 O C sing 1.3569882 N N
6 O1 C1 O C sing 1.4287169 N N
7 C4 C6 C C sing 1.4004071 N Y
8 C2 C20 C C doub 1.383492 N Y
9 C6 C19 C C doub 1.4150435 N Y
10 C6 C7 C C sing 1.4656452 N N
11 C20 C19 C C sing 1.3951792 N Y
12 O5 C7 O C doub 1.2177557 N N
13 C19 N2 C N sing 1.3546228 N N
14 C7 N1 C N sing 1.3530743 N N
15 N2 C8 N C doub 1.3089408 N N
16 N1 C8 N C sing 1.3688247 N N
17 C8 C9 C C sing 1.4768649 N N
18 C9 C18 C C doub 1.3971603 N Y
19 C9 C10 C C sing 1.396675 N Y
20 C18 C16 C C sing 1.3781883 N Y
21 C10 C11 C C doub 1.3781234 N Y
22 C16 C17 C C sing 1.5067484 N N
23 C16 C13 C C doub 1.3888718 N Y
24 C11 C13 C C sing 1.3896165 N Y
25 C11 C12 C C sing 1.5071434 N N
26 C13 O3 C O sing 1.3584175 N N
27 O3 C14 O C sing 1.4281543 N N
28 C14 C15 C C sing 1.5301445 N N
29 O4 C15 O C sing 1.4292005 N N
30 C1 H1 C H sing 1.0906832 N N
31 C1 H2 C H sing 1.089314 N N
32 C1 H3 C H sing 1.0896705 N N
33 C3 H4 C H sing 1.0806346 N N
34 N1 H5 N H sing 0.9698897 N N
35 C5 H6 C H sing 1.089442 N N
36 C5 H7 C H sing 1.0900252 N N
37 C5 H8 C H sing 1.0897683 N N
38 O4 H9 O H sing 0.9671939 N N
39 C18 H10 C H sing 1.0790273 N N
40 C17 H11 C H sing 1.089665 N N
41 C17 H12 C H sing 1.0897435 N N
42 C17 H13 C H sing 1.0906447 N N
43 C14 H14 C H sing 1.0894558 N N
44 C14 H15 C H sing 1.0905081 N N
45 C15 H16 C H sing 1.090105 N N
46 C15 H17 C H sing 1.0905522 N N
47 C12 H18 C H sing 1.0895238 N N
48 C12 H19 C H sing 1.0901349 N N
49 C12 H20 C H sing 1.0898646 N N
50 C10 H21 C H sing 1.0796745 N N
51 C20 H22 C H sing 1.0802935 N N



1K0 : Used in PDB Entries

Total Number of PDB Entries: 6
Ligand Code PDB Entry ID Type Total Distinct
1K0 4j1p Open in New Window Bound ligand 1 1
1K0 4j3i Open in New Window Bound ligand 1 1
1K0 4mr3 Open in New Window Bound ligand 1 1
1K0 4mr4 Open in New Window Bound ligand 1 1
1K0 4mr5 Open in New Window Bound ligand 1 1
1K0 4mr6 Open in New Window Bound ligand 1 1