Chemical Components in the PDB

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B2 : Summary

Code

B2

One-letter code

X

Molecule name

(2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-5-fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-amine
OpenEye OEToolkits 1.5.0 (2R)-5-fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-amine

Formula

C12 H10 F N3 S

Formal charge

0

Molecular weight

247.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc3c1c(NC(N=C1N)c2sccc2)ccc3
SMILES CACTVS 3.341 NC1=N[CH](Nc2cccc(F)c12)c3sccc3
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)F)C(=NC(N2)c3cccs3)N
Canonical SMILES CACTVS 3.341 NC1=N[C@@H](Nc2cccc(F)c12)c3sccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)F)C(=N[C@@H](N2)c3cccs3)N

IUPAC InChI

InChI=1S/C12H10FN3S/c13-7-3-1-4-8-10(7)11(14)16-12(15-8)9-5-2-6-17-9/h1-6,12,15H,(H2,14,16)/t12-/m1/s1

IUPAC InChI key

OGKZGPSVQKXXOY-GFCCVEGCSA-N
B2

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



B2 : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.233 -2.198 0.675
2 C2 C C2 N Y N 0 -2.238 -2.494 -0.228
3 C3 C C3 N Y N 0 -2.885 -1.483 -0.918
4 C4 C C4 N Y N 0 -2.536 -0.16 -0.715
5 C4A C C4A N Y N 0 -1.529 0.151 0.198
6 C5 C C5 N N N 0 -1.114 1.543 0.457
7 N6 N N6 N N N 0 0.0070 1.779 1.079
8 C7 C C7 R N N 0 0.901 0.702 1.501
9 N8 N N8 N N N 0 0.136 -0.52 1.78
10 C8A C C8A N Y N 0 -0.872 -0.881 0.888
11 C9 C C9 N Y N 0 1.897 0.423 0.405
12 C10 C C10 N Y N 0 2.406 1.271 -0.521
13 C11 C C11 N Y N 0 3.322 0.79 -1.439
14 C12 C C12 N Y N 0 3.675 -0.517 -1.391
15 S13 S S13 N Y N 0 2.707 -1.111 -0.014
16 N14 N N14 N N N 0 -1.912 2.59 0.047
17 F15 F F15 N N N 0 -3.17 0.823 -1.39
18 H1 H H1 N N N 0 -0.732 -2.991 1.21
19 H2 H H2 N N N 0 -2.521 -3.523 -0.395
20 H3 H H3 N N N 0 -3.667 -1.73 -1.621
21 H7 H H7 N N N 0 1.432 1.008 2.402
22 HN8 H HN8 N N N 0 0.328 -1.061 2.561
23 H10 H H10 N N N 0 2.107 2.309 -0.538
24 H11 H H11 N N N 0 3.746 1.446 -2.185
25 H12 H H12 N N N 0 4.364 -1.059 -2.022
26 H141 H 1H14 N N N 0 -1.639 3.505 0.222
27 H142 H 2H14 N N N 0 -2.744 2.413 -0.419



B2 : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.38 N Y
2 C1 C8A C C doub 1.38 N Y
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C doub 1.38 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C4 C C sing 1.38 N Y
7 C3 H3 C H sing 1.08 N N
8 C4 C4A C C doub 1.39 N Y
9 C4 F15 C F sing 1.35 N N
10 C4A C5 C C sing 1.48 N N
11 C4A C8A C C sing 1.4 N Y
12 C5 N6 C N doub 1.3 N N
13 C5 N14 C N sing 1.38 N N
14 N6 C7 N C sing 1.46 N N
15 C7 N8 C N sing 1.47 N N
16 C7 C9 C C sing 1.51 N N
17 C7 H7 C H sing 1.09 N N
18 N8 C8A N C sing 1.39 N N
19 N8 HN8 N H sing 0.97 N N
20 C9 C10 C C doub 1.35 N Y
21 C9 S13 C S sing 1.78 N Y
22 C10 C11 C C sing 1.38 N Y
23 C10 H10 C H sing 1.08 N N
24 C11 C12 C C doub 1.35 N Y
25 C11 H11 C H sing 1.08 N N
26 C12 S13 C S sing 1.78 N Y
27 C12 H12 C H sing 1.08 N N
28 N14 H141 N H sing 0.97 N N
29 N14 H142 N H sing 0.97 N N



B2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
B2 3e7i Open in New Window Bound ligand 3 1