Chemical Components in the PDB

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1VI : Summary

Code

1VI

One-letter code

X

Molecule name

3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide

Formula

C26 H25 F N4 O3 S

Formal charge

0

Molecular weight

492.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC
Canonical SMILES CACTVS 3.385 COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC

IUPAC InChI

InChI=1S/C26H25FN4O3S/c1-33-20-9-10-21(34-2)17(14-20)6-11-23(32)29-22-15-18(12-13-28-22)25-24(30-26(31-25)35-3)16-4-7-19(27)8-5-16/h4-5,7-10,12-15H,6,11H2,1-3H3,(H,30,31)(H,28,29,32)

IUPAC InChI key

DXYUGELYNOLVBZ-UHFFFAOYSA-N
1VI

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-06

Last modified at

2017-03-28

Status

Released

Obsoleted

Not Assigned



1VI : Atoms of Molecule

Total Number of Atoms: 60
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 7.086 -2.517 -2.281
2 OAJ O O1 N N N 0 6.272 -1.46 -1.769
3 CAK C C2 N Y N 0 6.767 -0.752 -0.719
4 CAL C C3 N Y N 0 8.013 -1.066 -0.198
5 CAM C C4 N Y N 0 8.519 -0.343 0.865
6 CAN C C5 N Y N 0 7.781 0.696 1.411
7 OAC O O2 N N N 0 8.279 1.408 2.457
8 CAB C C6 N N N 0 9.569 1.031 2.943
9 CAO C C7 N Y N 0 6.534 1.01 0.89
10 CAQ C C8 N Y N 0 6.029 0.287 -0.173
11 CAR C C9 N N N 0 4.677 0.632 -0.744
12 CAS C C10 N N N 0 3.612 -0.263 -0.109
13 CAT C C11 N N N 0 2.26 0.082 -0.679
14 OAP O O3 N N N 0 2.159 0.958 -1.512
15 NBC N N1 N N N 0 1.164 -0.583 -0.264
16 CBG C C12 N Y N 0 -0.099 -0.194 -0.712
17 CBF C C13 N Y N 0 -1.228 -0.814 -0.2
18 NBH N N2 N Y N 0 -0.205 0.767 -1.618
19 CBI C C14 N Y N 0 -1.376 1.172 -2.074
20 CBD C C15 N Y N 0 -2.547 0.607 -1.623
21 CBE C C16 N Y N 0 -2.488 -0.412 -0.66
22 CBB C C17 N Y N 0 -3.717 -1.041 -0.145
23 NBA N N3 N Y N 0 -3.941 -2.393 0.044
24 CAZ C C18 N Y N 0 -5.205 -2.526 0.533
25 SAV S S1 N N N 0 -5.983 -4.052 0.947
26 CAU C C19 N N N 0 -7.592 -3.441 1.51
27 NAY N N4 N Y N 0 -5.751 -1.338 0.649
28 CAX C C20 N Y N 0 -4.875 -0.397 0.25
29 CAW C C21 N Y N 0 -5.111 1.065 0.233
30 CAE C C22 N Y N 0 -4.064 1.946 0.507
31 CAF C C23 N Y N 0 -4.287 3.307 0.485
32 CAG C C24 N Y N 0 -5.549 3.8 0.192
33 FAD F F1 N N N 0 -5.762 5.134 0.172
34 CAH C C25 N Y N 0 -6.592 2.929 -0.081
35 CAI C C26 N Y N 0 -6.378 1.566 -0.062
36 H1 H H1 N N N 0 8.036 -2.109 -2.625
37 H2 H H2 N N N 0 7.268 -3.249 -1.494
38 H3 H H3 N N N 0 6.574 -2.999 -3.114
39 H4 H H4 N N N 0 8.588 -1.876 -0.623
40 H5 H H5 N N N 0 9.49 -0.587 1.271
41 H6 H H6 N N N 0 9.542 -0.005 3.28
42 H7 H H7 N N N 0 10.303 1.133 2.143
43 H8 H H8 N N N 0 9.847 1.677 3.776
44 H9 H H9 N N N 0 5.959 1.819 1.315
45 H10 H H10 N N N 0 4.449 1.676 -0.53
46 H11 H H11 N N N 0 4.688 0.476 -1.822
47 H12 H H12 N N N 0 3.84 -1.308 -0.322
48 H13 H H13 N N N 0 3.601 -0.107 0.97
49 H14 H H14 N N N 0 1.253 -1.332 0.346
50 H15 H H15 N N N 0 -1.137 -1.594 0.541
51 H16 H H16 N N N 0 -1.415 1.959 -2.813
52 H17 H H17 N N N 0 -3.5 0.946 -2.003
53 H18 H H18 N N N 0 -3.315 -3.112 -0.138
54 H19 H H19 N N N 0 -7.45 -2.772 2.358
55 H20 H H20 N N N 0 -8.079 -2.901 0.698
56 H21 H H21 N N N 0 -8.215 -4.283 1.811
57 H23 H H23 N N N 0 -3.081 1.563 0.737
58 H24 H H24 N N N 0 -3.478 3.99 0.697
59 H25 H H25 N N N 0 -7.573 3.318 -0.309
60 H26 H H26 N N N 0 -7.191 0.889 -0.279



1VI : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAB OAC C O sing 1.43 N N
2 OAC CAN O C sing 1.36 N N
3 CAM CAN C C doub 1.39 N Y
4 CAM CAL C C sing 1.38 N Y
5 CAN CAO C C sing 1.39 N Y
6 CAL CAK C C doub 1.39 N Y
7 CAO CAQ C C doub 1.38 N Y
8 CAK CAQ C C sing 1.39 N Y
9 CAK OAJ C O sing 1.36 N N
10 CAQ CAR C C sing 1.51 N N
11 NBH CBI N C doub 1.32 N Y
12 NBH CBG N C sing 1.32 N Y
13 CAS CAR C C sing 1.53 N N
14 CAS CAT C C sing 1.51 N N
15 OAJ CAA O C sing 1.43 N N
16 NBC CBG N C sing 1.4 N N
17 NBC CAT N C sing 1.35 N N
18 CBI CBD C C sing 1.38 N Y
19 CBG CBF C C doub 1.39 N Y
20 CAT OAP C O doub 1.21 N N
21 CBD CBE C C doub 1.4 N Y
22 CBF CBE C C sing 1.4 N Y
23 CBE CBB C C sing 1.47 N N
24 FAD CAG F C sing 1.35 N N
25 CAF CAG C C doub 1.39 N Y
26 CAF CAE C C sing 1.38 N Y
27 CAG CAH C C sing 1.39 N Y
28 CAE CAW C C doub 1.4 N Y
29 CBB CAX C C doub 1.38 N Y
30 CBB NBA C N sing 1.38 N Y
31 CAH CAI C C doub 1.38 N Y
32 CAW CAI C C sing 1.39 N Y
33 CAW CAX C C sing 1.48 N N
34 CAX NAY C N sing 1.35 N Y
35 NBA CAZ N C sing 1.36 N Y
36 NAY CAZ N C doub 1.31 N Y
37 CAZ SAV C S sing 1.76 N N
38 SAV CAU S C sing 1.81 N N
39 CAA H1 C H sing 1.09 N N
40 CAA H2 C H sing 1.09 N N
41 CAA H3 C H sing 1.09 N N
42 CAL H4 C H sing 1.08 N N
43 CAM H5 C H sing 1.08 N N
44 CAB H6 C H sing 1.09 N N
45 CAB H7 C H sing 1.09 N N
46 CAB H8 C H sing 1.09 N N
47 CAO H9 C H sing 1.08 N N
48 CAR H10 C H sing 1.09 N N
49 CAR H11 C H sing 1.09 N N
50 CAS H12 C H sing 1.09 N N
51 CAS H13 C H sing 1.09 N N
52 NBC H14 N H sing 0.97 N N
53 CBF H15 C H sing 1.08 N N
54 CBI H16 C H sing 1.08 N N
55 CBD H17 C H sing 1.08 N N
56 NBA H18 N H sing 0.97 N N
57 CAU H19 C H sing 1.09 N N
58 CAU H20 C H sing 1.09 N N
59 CAU H21 C H sing 1.09 N N
60 CAE H23 C H sing 1.08 N N
61 CAF H24 C H sing 1.08 N N
62 CAH H25 C H sing 1.08 N N
63 CAI H26 C H sing 1.08 N N



1VI : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1VI 5ml5 Open in New Window Bound ligand 1 1