Chemical Components in the PDB

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GY2 : Summary

Code

GY2

One-letter code

X

Molecule name

2-chloranyl-6-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-6-fluoranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-quinazolin-4-amine

Formula

C16 H13 Cl F N3 O

Formal charge

0

Molecular weight

317.745 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)N(C)c2nc(Cl)nc3ccc(F)cc23
SMILES OpenEye OEToolkits 2.0.7 CN(c1ccc(cc1)OC)c2c3cc(ccc3nc(n2)Cl)F
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)N(C)c2nc(Cl)nc3ccc(F)cc23
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1ccc(cc1)OC)c2c3cc(ccc3nc(n2)Cl)F

IUPAC InChI

InChI=1S/C16H13ClFN3O/c1-21(11-4-6-12(22-2)7-5-11)15-13-9-10(18)3-8-14(13)19-16(17)20-15/h3-9H,1-2H3

IUPAC InChI key

ADRFNWYRQHDFFC-UHFFFAOYSA-N
GY2

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-18

Last modified at

2023-05-12

Status

Released

Obsoleted

Not Assigned



GY2 : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C12 C C1 N N N 0 -0.22 0.344 2.924
2 C13 C C2 N Y N 0 -1.627 -0.026 0.914
3 C01 C C3 N Y N 0 2.039 2.914 -0.37
4 C02 C C4 N Y N 0 3.153 2.509 -1.104
5 C03 C C5 N Y N 0 3.474 1.189 -1.221
6 C04 C C6 N Y N 0 2.675 0.223 -0.595
7 C05 C C7 N Y N 0 1.544 0.636 0.15
8 C06 C C8 N Y N 0 1.242 1.997 0.257
9 C08 C C9 N Y N 0 2.178 -1.968 -0.082
10 C10 C C10 N Y N 0 0.752 -0.361 0.773
11 C14 C C11 N Y N 0 -2.732 0.43 1.622
12 C15 C C12 N Y N 0 -3.979 0.431 1.029
13 C16 C C13 N Y N 0 -4.129 -0.024 -0.273
14 C17 C C14 N Y N 0 -3.026 -0.48 -0.98
15 C18 C C15 N Y N 0 -1.778 -0.48 -0.389
16 C20 C C16 N N N 0 -5.439 -0.505 -2.198
17 F22 F F1 N N N 0 1.747 4.229 -0.272
18 N07 N N1 N Y N 0 2.948 -1.088 -0.68
19 N09 N N2 N Y N 0 1.111 -1.629 0.625
20 N11 N N3 N N N 0 -0.362 -0.021 1.513
21 O19 O O1 N N N 0 -5.357 -0.023 -0.855
22 CL1 CL CL1 N N N 0 2.577 -3.651 -0.226
23 H1 H H1 N N N 0 0.015 1.405 3.003
24 H2 H H2 N N N 0 -1.153 0.138 3.448
25 H3 H H3 N N N 0 0.584 -0.241 3.372
26 H4 H H4 N N N 0 3.77 3.251 -1.587
27 H5 H H5 N N N 0 4.339 0.89 -1.794
28 H6 H H6 N N N 0 0.382 2.322 0.823
29 H7 H H7 N N N 0 -2.615 0.784 2.636
30 H8 H H8 N N N 0 -4.838 0.785 1.58
31 H9 H H9 N N N 0 -3.144 -0.835 -1.993
32 H10 H H10 N N N 0 -0.92 -0.835 -0.94
33 H11 H H11 N N N 0 -5.098 -1.54 -2.234
34 H12 H H12 N N N 0 -6.472 -0.451 -2.542
35 H13 H H13 N N N 0 -4.808 0.107 -2.843



GY2 : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL1 C08 CL C sing 1.74 N N
2 C08 N07 C N doub 1.31 N Y
3 C08 N09 C N sing 1.32 N Y
4 N07 C04 N C sing 1.34 N Y
5 N09 C10 N C doub 1.33 N Y
6 C04 C03 C C doub 1.4 N Y
7 C04 C05 C C sing 1.42 N Y
8 C03 C02 C C sing 1.36 N Y
9 C10 C05 C C sing 1.42 N Y
10 C10 N11 C N sing 1.38 N N
11 C05 C06 C C doub 1.4 N Y
12 C02 C01 C C doub 1.39 N Y
13 C12 N11 C N sing 1.46 N N
14 N11 C13 N C sing 1.4 N N
15 C06 C01 C C sing 1.37 N Y
16 C01 F22 C F sing 1.35 N N
17 C18 C13 C C doub 1.39 N Y
18 C18 C17 C C sing 1.38 N Y
19 C13 C14 C C sing 1.39 N Y
20 C17 C16 C C doub 1.39 N Y
21 C14 C15 C C doub 1.38 N Y
22 C16 C15 C C sing 1.39 N Y
23 C16 O19 C O sing 1.36 N N
24 C20 O19 C O sing 1.43 N N
25 C12 H1 C H sing 1.09 N N
26 C12 H2 C H sing 1.09 N N
27 C12 H3 C H sing 1.09 N N
28 C02 H4 C H sing 1.08 N N
29 C03 H5 C H sing 1.08 N N
30 C06 H6 C H sing 1.08 N N
31 C14 H7 C H sing 1.08 N N
32 C15 H8 C H sing 1.08 N N
33 C17 H9 C H sing 1.08 N N
34 C18 H10 C H sing 1.08 N N
35 C20 H11 C H sing 1.09 N N
36 C20 H12 C H sing 1.09 N N
37 C20 H13 C H sing 1.09 N N



GY2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GY2 7xr1 Open in New Window Bound ligand 2 1