Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Q67 : Summary

Code

Q67

One-letter code

X

Molecule name

N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
OpenEye OEToolkits 1.9.2 (2S)-2-[[2,3-bis(chloranyl)phenyl]amino]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide

Formula

C21 H16 Cl2 N4 O2

Formal charge

0

Molecular weight

427.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cccc(c4Cl)Cl
SMILES CACTVS 3.385 C[CH](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
SMILES OpenEye OEToolkits 1.9.2 CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl
Canonical SMILES CACTVS 3.385 C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl

IUPAC InChI

InChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1

IUPAC InChI key

IMBVKBZWLRXRAW-LBPRGKRZSA-N
Q67

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-12

Last modified at

2015-06-12

Status

Released

Obsoleted

Not Assigned



Q67 : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O13 O O1 N N N 0 -0.983 -0.722 0.241
2 C12 C C1 N N N 0 -1.043 0.458 0.515
3 C10 C C2 S N N 0 -2.383 1.129 0.664
4 C5 C C7 N Y N 0 -5.717 -0.351 -0.228
5 C11 C C3 N N N 0 -2.514 1.699 2.078
6 N1 N N1 N N N 0 -3.448 0.151 0.431
7 C4 C C4 N Y N 0 -4.707 0.577 -0.001
8 C3 C C5 N Y N 0 -4.95 1.928 -0.211
9 C2 C C6 N Y N 0 -6.195 2.347 -0.638
10 CL2 CL CL1 N N N 0 -5.417 -2.042 0.027
11 C6 C C8 N Y N 0 -6.961 0.075 -0.655
12 CL1 CL CL2 N N N 0 -8.224 -1.082 -0.938
13 C1 C C9 N Y N 0 -7.2 1.423 -0.857
14 N2 N N2 N N N 0 0.09 1.167 0.691
15 C15 C C10 N Y N 0 1.332 0.521 0.667
16 C20 C C11 N Y N 0 2.441 1.178 0.166
17 C19 C C12 N Y N 0 3.678 0.529 0.145
18 N3 N N3 N Y N 0 4.918 0.892 -0.271
19 C22 C C13 N Y N 0 5.74 -0.105 -0.064
20 O21 O O2 N Y N 0 5.079 -1.142 0.485
21 C18 C C14 N Y N 0 3.784 -0.784 0.633
22 C17 C C15 N Y N 0 2.662 -1.429 1.132
23 C16 C C16 N Y N 0 1.447 -0.78 1.154
24 C24 C C17 N Y N 0 7.183 -0.095 -0.389
25 C29 C C18 N Y N 0 7.785 1.034 -0.956
26 C28 C C19 N Y N 0 9.134 1.0 -1.242
27 N4 N N4 N Y N 0 9.854 -0.076 -0.988
28 C26 C C20 N Y N 0 9.326 -1.161 -0.454
29 C25 C C21 N Y N 0 7.985 -1.212 -0.131
30 H1 H H1 N N N 0 -2.468 1.938 -0.062
31 H2 H H2 N N N 0 -2.43 0.891 2.804
32 H3 H H3 N N N 0 -1.722 2.427 2.251
33 H4 H H4 N N N 0 -3.484 2.184 2.186
34 H5 H H5 N N N 0 -3.28 -0.794 0.577
35 H6 H H6 N N N 0 -4.166 2.651 -0.039
36 H7 H H7 N N N 0 -6.384 3.398 -0.801
37 H8 H H8 N N N 0 -8.172 1.754 -1.191
38 H9 H H9 N N N 0 0.044 2.125 0.834
39 H10 H H10 N N N 0 2.35 2.187 -0.207
40 H11 H H11 N N N 0 2.742 -2.439 1.507
41 H12 H H12 N N N 0 0.576 -1.284 1.548
42 H13 H H13 N N N 0 7.202 1.918 -1.167
43 H14 H H14 N N N 0 9.608 1.866 -1.679
44 H15 H H15 N N N 0 9.953 -2.02 -0.264
45 H16 H H16 N N N 0 7.561 -2.102 0.309



Q67 : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL2 C5 CL C sing 1.74 N N
2 C11 C10 C C sing 1.53 N N
3 N1 C10 N C sing 1.46 N N
4 N1 C4 N C sing 1.4 N N
5 CL1 C6 CL C sing 1.74 N N
6 C5 C4 C C doub 1.39 N Y
7 C5 C6 C C sing 1.38 N Y
8 C10 C12 C C sing 1.51 N N
9 C4 C3 C C sing 1.39 N Y
10 C6 C1 C C doub 1.38 N Y
11 C3 C2 C C doub 1.38 N Y
12 C1 C2 C C sing 1.38 N Y
13 C12 O13 C O doub 1.21 N N
14 C12 N2 C N sing 1.35 N N
15 N2 C15 N C sing 1.4 N N
16 C15 C20 C C doub 1.38 N Y
17 C15 C16 C C sing 1.39 N Y
18 C20 C19 C C sing 1.4 N Y
19 C16 C17 C C doub 1.38 N Y
20 C19 C18 C C doub 1.4 N Y
21 C19 N3 C N sing 1.36 N Y
22 C17 C18 C C sing 1.39 N Y
23 C18 O21 C O sing 1.35 N Y
24 N3 C22 N C doub 1.31 N Y
25 O21 C22 O C sing 1.35 N Y
26 C22 C24 C C sing 1.48 N N
27 C29 C24 C C doub 1.4 N Y
28 C29 C28 C C sing 1.38 N Y
29 C24 C25 C C sing 1.4 N Y
30 C28 N4 C N doub 1.32 N Y
31 C25 C26 C C doub 1.38 N Y
32 N4 C26 N C sing 1.32 N Y
33 C10 H1 C H sing 1.09 N N
34 C11 H2 C H sing 1.09 N N
35 C11 H3 C H sing 1.09 N N
36 C11 H4 C H sing 1.09 N N
37 N1 H5 N H sing 0.97 N N
38 C3 H6 C H sing 1.08 N N
39 C2 H7 C H sing 1.08 N N
40 C1 H8 C H sing 1.08 N N
41 N2 H9 N H sing 0.97 N N
42 C20 H10 C H sing 1.08 N N
43 C17 H11 C H sing 1.08 N N
44 C16 H12 C H sing 1.08 N N
45 C29 H13 C H sing 1.08 N N
46 C28 H14 C H sing 1.08 N N
47 C26 H15 C H sing 1.08 N N
48 C25 H16 C H sing 1.08 N N



Q67 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
Q67 4zqo Open in New Window Bound ligand 1 1