Chemical Components in the PDB

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2QV : Summary

Code

2QV

One-letter code

X

Molecule name

6-(3-chlorophenyl)quinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(3-chlorophenyl)quinazolin-4-amine
OpenEye OEToolkits 1.7.6 6-(3-chlorophenyl)quinazolin-4-amine

Formula

C14 H10 Cl N3

Formal charge

0

Molecular weight

255.702 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3cccc(c2cc1c(ncnc1N)cc2)c3
SMILES CACTVS 3.385 Nc1ncnc2ccc(cc12)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)c2ccc3c(c2)c(ncn3)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2ccc(cc12)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)c2ccc3c(c2)c(ncn3)N

IUPAC InChI

InChI=1S/C14H10ClN3/c15-11-3-1-2-9(6-11)10-4-5-13-12(7-10)14(16)18-8-17-13/h1-8H,(H2,16,17,18)

IUPAC InChI key

NFVSMRPXCHVTAG-UHFFFAOYSA-N
2QV

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-09

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned



2QV : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL7 CL CL7 N N N 0 4.326 1.852 0.0030
2 C1 C C1 N Y N 0 3.475 -2.054 -0.0060
3 C2 C C2 N Y N 0 2.095 -2.067 -0.0040
4 C3 C C3 N Y N 0 1.388 -0.866 -0.0010
5 C4 C C4 N Y N 0 2.08 0.343 0.0020
6 C5 C C5 N Y N 0 3.462 0.346 0.0
7 C6 C C6 N Y N 0 4.158 -0.85 -0.0040
8 C8 C C8 N Y N 0 -0.095 -0.875 0.0
9 C9 C C9 N Y N 0 -0.784 -2.097 0.0030
10 C10 C C10 N Y N 0 -2.144 -2.133 0.0040
11 C11 C C11 N Y N 0 -2.874 -0.936 0.0020
12 C12 C C12 N Y N 0 -2.187 0.303 0.0
13 C13 C C13 N Y N 0 -0.79 0.323 0.0040
14 C14 C C14 N Y N 0 -2.954 1.495 -0.0030
15 N15 N N15 N Y N 0 -4.277 1.388 -0.0020
16 C16 C C16 N Y N 0 -4.874 0.207 0.0
17 N17 N N17 N Y N 0 -4.215 -0.927 0.0020
18 N18 N N18 N N N 0 -2.344 2.73 -0.0050
19 H1 H H1 N N N 0 4.023 -2.984 -0.0040
20 H2 H H2 N N N 0 1.564 -3.007 -0.0070
21 H3 H H3 N N N 0 1.537 1.277 0.0040
22 H4 H H4 N N N 0 5.238 -0.845 -0.0040
23 H5 H H5 N N N 0 -0.227 -3.023 0.0050
24 H6 H H6 N N N 0 -2.66 -3.082 0.0050
25 H7 H H7 N N N 0 -0.257 1.263 0.0070
26 H8 H H8 N N N 0 -5.954 0.176 0.0
27 H9 H H9 N N N 0 -1.376 2.793 -0.0040
28 H10 H H10 N N N 0 -2.882 3.537 -0.0060



2QV : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C1 C6 C C sing 1.38 N Y
3 C2 C3 C C sing 1.39 N Y
4 C6 C5 C C doub 1.38 N Y
5 C9 C10 C C doub 1.36 N Y
6 C9 C8 C C sing 1.4 N Y
7 C10 C11 C C sing 1.4 N Y
8 C3 C8 C C sing 1.48 N N
9 C3 C4 C C doub 1.39 N Y
10 C8 C13 C C doub 1.39 N Y
11 C5 C4 C C sing 1.38 N Y
12 C5 CL7 C CL sing 1.74 N N
13 C11 N17 C N doub 1.34 N Y
14 C11 C12 C C sing 1.42 N Y
15 N17 C16 N C sing 1.31 N Y
16 C13 C12 C C sing 1.4 N Y
17 C12 C14 C C doub 1.42 N Y
18 C16 N15 C N doub 1.32 N Y
19 C14 N15 C N sing 1.33 N Y
20 C14 N18 C N sing 1.38 N N
21 C1 H1 C H sing 1.08 N N
22 C2 H2 C H sing 1.08 N N
23 C4 H3 C H sing 1.08 N N
24 C6 H4 C H sing 1.08 N N
25 C9 H5 C H sing 1.08 N N
26 C10 H6 C H sing 1.08 N N
27 C13 H7 C H sing 1.08 N N
28 C16 H8 C H sing 1.08 N N
29 N18 H9 N H sing 0.97 N N
30 N18 H10 N H sing 0.97 N N



2QV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2QV 4obo Open in New Window Bound ligand 1 1