Chemical Components in the PDB

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9B2 : Summary

Code

9B2

One-letter code

X

Molecule name

2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one

Formula

C19 H19 N3 O

Formal charge

0

Molecular weight

305.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCCCC4
Canonical SMILES CACTVS 3.385 O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCCCC4

IUPAC InChI

InChI=1S/C19H19N3O/c23-19-16-6-2-3-7-17(16)20-18(21-19)14-8-10-15(11-9-14)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-13H2,(H,20,21,23)

IUPAC InChI key

CVOACSZXXZBJFG-UHFFFAOYSA-N
9B2

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-04

Last modified at

2018-03-09

Status

Released

Obsoleted

Not Assigned



9B2 : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAS C C1 N N N 0 -4.755 -1.072 0.274
2 CAT C C2 N N N 0 -6.261 -0.927 0.505
3 CAU C C3 N N N 0 -6.846 0.012 -0.554
4 CAV C C4 N N N 0 -6.131 1.363 -0.479
5 CAW C C5 N N N 0 -4.629 1.152 -0.681
6 NAR N N1 N N N 0 -4.116 0.248 0.356
7 CAO C C6 N Y N 0 -2.73 0.137 0.281
8 CAP C C7 N Y N 0 -1.938 1.28 0.341
9 CAQ C C8 N Y N 0 -0.568 1.173 0.268
10 CAN C C9 N Y N 0 -2.14 -1.117 0.152
11 CAM C C10 N Y N 0 -0.77 -1.229 0.078
12 CAL C C11 N Y N 0 0.028 -0.083 0.133
13 CAD C C12 N N N 0 1.497 -0.201 0.054
14 NAE N N2 N N N 0 2.215 0.893 0.113
15 CAF C C13 N Y N 0 3.561 0.86 0.047
16 CAK C C14 N Y N 0 4.324 2.029 0.111
17 CAJ C C15 N Y N 0 5.687 1.956 0.04
18 CAI C C16 N Y N 0 6.33 0.732 -0.094
19 CAH C C17 N Y N 0 5.605 -0.438 -0.16
20 CAG C C18 N Y N 0 4.214 -0.386 -0.089
21 CAB C C19 N N N 0 3.388 -1.6 -0.154
22 OAA O O1 N N N 0 3.893 -2.702 -0.272
23 NAC N N3 N N N 0 2.046 -1.448 -0.073
24 H1 H H1 N N N 0 -4.332 -1.728 1.035
25 H2 H H2 N N N 0 -4.578 -1.499 -0.713
26 H3 H H3 N N N 0 -6.736 -1.904 0.428
27 H4 H H4 N N N 0 -6.438 -0.512 1.497
28 H5 H H5 N N N 0 -6.703 -0.422 -1.544
29 H6 H H6 N N N 0 -7.911 0.151 -0.368
30 H7 H H7 N N N 0 -6.514 2.022 -1.258
31 H8 H H8 N N N 0 -6.307 1.814 0.498
32 H9 H H9 N N N 0 -4.453 0.714 -1.664
33 H10 H H10 N N N 0 -4.115 2.111 -0.614
34 H11 H H11 N N N 0 -2.399 2.251 0.445
35 H12 H H12 N N N 0 0.047 2.061 0.314
36 H16 H H16 N N N 0 6.272 2.862 0.09
37 H13 H H13 N N N 0 -2.757 -2.002 0.11
38 H14 H H14 N N N 0 -0.312 -2.203 -0.021
39 H15 H H15 N N N 0 3.839 2.988 0.215
40 H17 H H17 N N N 0 7.408 0.697 -0.148
41 H18 H H18 N N N 0 6.11 -1.387 -0.265
42 H19 H H19 N N N 0 1.469 -2.227 -0.112



9B2 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAI CAH C C doub 1.38 N Y
2 CAI CAJ C C sing 1.39 N Y
3 CAH CAG C C sing 1.39 N Y
4 CAJ CAK C C doub 1.37 N Y
5 OAA CAB O C doub 1.22 N N
6 CAG CAB C C sing 1.47 N N
7 CAG CAF C C doub 1.41 N Y
8 CAB NAC C N sing 1.35 N N
9 CAK CAF C C sing 1.4 N Y
10 CAF NAE C N sing 1.35 N N
11 NAC CAD N C sing 1.37 N N
12 NAE CAD N C doub 1.31 N N
13 CAD CAL C C sing 1.48 N N
14 CAL CAQ C C doub 1.4 N Y
15 CAL CAM C C sing 1.4 N Y
16 CAQ CAP C C sing 1.38 N Y
17 CAM CAN C C doub 1.38 N Y
18 CAP CAO C C doub 1.39 N Y
19 CAN CAO C C sing 1.39 N Y
20 CAO NAR C N sing 1.39 N N
21 NAR CAS N C sing 1.47 N N
22 NAR CAW N C sing 1.47 N N
23 CAS CAT C C sing 1.53 N N
24 CAW CAV C C sing 1.53 N N
25 CAT CAU C C sing 1.53 N N
26 CAV CAU C C sing 1.53 N N
27 CAS H1 C H sing 1.09 N N
28 CAS H2 C H sing 1.09 N N
29 CAT H3 C H sing 1.09 N N
30 CAT H4 C H sing 1.09 N N
31 CAU H5 C H sing 1.09 N N
32 CAU H6 C H sing 1.09 N N
33 CAV H7 C H sing 1.09 N N
34 CAV H8 C H sing 1.09 N N
35 CAW H9 C H sing 1.09 N N
36 CAW H10 C H sing 1.09 N N
37 CAP H11 C H sing 1.08 N N
38 CAQ H12 C H sing 1.08 N N
39 CAN H13 C H sing 1.08 N N
40 CAM H14 C H sing 1.08 N N
41 CAK H15 C H sing 1.08 N N
42 CAJ H16 C H sing 1.08 N N
43 CAI H17 C H sing 1.08 N N
44 CAH H18 C H sing 1.08 N N
45 NAC H19 N H sing 0.97 N N



9B2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9B2 5nvh Open in New Window Bound ligand 2 1