Chemical Components in the PDB

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8OT : Summary

Code

8OT

One-letter code

X

Molecule name

2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine

Formula

C20 H18 N4 S

Formal charge

0

Molecular weight

346.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc2c(NCCc3sccc3)nc(nc2c1)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2nc3cc(ccc3c(n2)NCCc4cccs4)N
Canonical SMILES CACTVS 3.385 Nc1ccc2c(NCCc3sccc3)nc(nc2c1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2nc3cc(ccc3c(n2)NCCc4cccs4)N

IUPAC InChI

InChI=1S/C20H18N4S/c21-15-8-9-17-18(13-15)23-19(14-5-2-1-3-6-14)24-20(17)22-11-10-16-7-4-12-25-16/h1-9,12-13H,10-11,21H2,(H,22,23,24)

IUPAC InChI key

OZXWSHPJYWULML-UHFFFAOYSA-N
8OT

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-14

Last modified at

2017-09-15

Status

Released

Obsoleted

Not Assigned



8OT : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 0.592 0.894 0.054
2 C5 C C2 N Y N 0 1.819 1.598 0.024
3 C6 C C3 N Y N 0 3.023 0.85 -0.013
4 N1 N N1 N Y N 0 2.951 -0.489 -0.019
5 N3 N N2 N Y N 0 0.626 -0.431 0.045
6 CAQ C C4 N Y N 0 0.525 -3.25 0.04
7 CAR C C5 N Y N 0 0.5 -4.63 0.032
8 CAS C C6 N Y N 0 1.683 -5.346 -0.01
9 CAT C C7 N Y N 0 2.897 -4.684 -0.045
10 CAU C C8 N Y N 0 2.934 -3.305 -0.037
11 CAM C C9 N Y N 0 1.745 -2.578 0.0
12 C2 C C10 N Y N 0 1.779 -1.096 0.009
13 CAG C C11 N Y N 0 4.25 1.523 -0.043
14 CAF C C12 N Y N 0 4.267 2.903 -0.035
15 NAC N N3 N N N 0 5.486 3.578 -0.065
16 CAE C C13 N Y N 0 3.073 3.632 0.002
17 CAJ C C14 N Y N 0 1.869 2.997 0.031
18 NAD N N4 N N N 0 -0.61 1.569 0.096
19 CAN C C15 N N N 0 -1.869 0.822 0.132
20 CAO C C16 N N N 0 -3.043 1.802 0.175
21 CAP C C17 N Y N 0 -4.339 1.033 0.212
22 SAY S S1 N Y N 0 -5.252 0.518 -1.199
23 CAX C C18 N Y N 0 -6.473 -0.226 -0.175
24 CAW C C19 N Y N 0 -6.145 -0.056 1.107
25 CAV C C20 N Y N 0 -4.965 0.635 1.321
26 H1 H H1 N N N 0 -0.399 -2.692 0.073
27 H2 H H2 N N N 0 -0.446 -5.152 0.059
28 H3 H H3 N N N 0 1.658 -6.426 -0.016
29 H4 H H4 N N N 0 3.817 -5.248 -0.077
30 H5 H H5 N N N 0 3.883 -2.789 -0.063
31 H6 H H6 N N N 0 5.176 0.967 -0.071
32 H7 H H7 N N N 0 6.316 3.078 -0.092
33 H8 H H8 N N N 0 5.503 4.548 -0.06
34 H9 H H9 N N N 0 3.107 4.712 0.007
35 H10 H H10 N N N 0 0.954 3.572 0.059
36 H11 H H11 N N N 0 -0.621 2.539 0.102
37 H12 H H12 N N N 0 -1.948 0.2 -0.76
38 H15 H H15 N N N 0 -3.021 2.435 -0.712
39 H13 H H13 N N N 0 -1.891 0.189 1.019
40 H14 H H14 N N N 0 -2.964 2.424 1.067
41 H16 H H16 N N N 0 -7.353 -0.742 -0.529
42 H17 H H17 N N N 0 -6.753 -0.432 1.917
43 H18 H H18 N N N 0 -4.581 0.837 2.309



8OT : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAE CAJ C C doub 1.36 N Y
2 CAE CAF C C sing 1.4 N Y
3 CAJ C5 C C sing 1.4 N Y
4 CAO CAN C C sing 1.53 N N
5 CAO CAP C C sing 1.51 N N
6 NAC CAF N C sing 1.39 N N
7 CAF CAG C C doub 1.38 N Y
8 NAD CAN N C sing 1.46 N N
9 NAD C4 N C sing 1.38 N N
10 CAP CAV C C doub 1.33 N Y
11 CAP SAY C S sing 1.76 N Y
12 CAV CAW C C sing 1.38 N Y
13 C5 C4 C C doub 1.41 N Y
14 C5 C6 C C sing 1.42 N Y
15 C4 N3 C N sing 1.33 N Y
16 CAW CAX C C doub 1.33 N Y
17 SAY CAX S C sing 1.76 N Y
18 CAG C6 C C sing 1.4 N Y
19 C6 N1 C N doub 1.34 N Y
20 N3 C2 N C doub 1.33 N Y
21 N1 C2 N C sing 1.32 N Y
22 C2 CAM C C sing 1.48 N N
23 CAM CAU C C doub 1.39 N Y
24 CAM CAQ C C sing 1.39 N Y
25 CAU CAT C C sing 1.38 N Y
26 CAQ CAR C C doub 1.38 N Y
27 CAT CAS C C doub 1.38 N Y
28 CAR CAS C C sing 1.38 N Y
29 CAQ H1 C H sing 1.08 N N
30 CAR H2 C H sing 1.08 N N
31 CAS H3 C H sing 1.08 N N
32 CAT H4 C H sing 1.08 N N
33 CAU H5 C H sing 1.08 N N
34 CAG H6 C H sing 1.08 N N
35 NAC H7 N H sing 0.97 N N
36 NAC H8 N H sing 0.97 N N
37 CAE H9 C H sing 1.08 N N
38 CAJ H10 C H sing 1.08 N N
39 NAD H11 N H sing 0.97 N N
40 CAN H12 C H sing 1.09 N N
41 CAN H13 C H sing 1.09 N N
42 CAO H14 C H sing 1.09 N N
43 CAO H15 C H sing 1.09 N N
44 CAX H16 C H sing 1.08 N N
45 CAW H17 C H sing 1.08 N N
46 CAV H18 C H sing 1.08 N N



8OT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8OT 5n65 Open in New Window Bound ligand 2 1