Chemical Components in the PDB

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1NO : Summary

Code

1NO

One-letter code

X

Molecule name

2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
OpenEye OEToolkits 1.7.6 2-[[2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

Formula

C18 H20 F N5 O2 S2

Formal charge

0

Molecular weight

421.512 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)CSc3nc(N)cc(n3)N
SMILES CACTVS 3.370 COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2
SMILES OpenEye OEToolkits 1.7.6 Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
Canonical SMILES CACTVS 3.370 COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N

IUPAC InChI

InChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(25-2)14(7-11)26-6-5-19/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)

IUPAC InChI key

KKVXVGPJAGIJNR-UHFFFAOYSA-N
1NO

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-05

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned



1NO : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N Y N 0 -4.933 0.135 0.528
2 C4 C C4 N Y N 0 -6.491 0.548 -1.126
3 C5 C C5 N Y N 0 -7.444 0.815 -0.148
4 C6 C C6 N Y N 0 -7.068 0.717 1.189
5 CAJ C CAJ N N N 0 -2.563 -0.515 -0.676
6 CAL C CAL N N N 0 5.933 -1.434 0.074
7 CAM C CAM N N N 0 7.385 -1.9 0.21
8 CAO C CAO N N N 0 -1.631 -3.383 -0.508
9 CAP C CAP N Y N 0 -0.724 -2.18 -0.467
10 CAQ C CAQ N Y N 0 -1.113 -0.904 -0.542
11 CAS C CAS N Y N 0 1.065 -0.453 -0.369
12 CAT C CAT N Y N 0 2.281 0.384 -0.292
13 CAU C CAU N Y N 0 3.536 -0.214 -0.167
14 CAV C CAV N Y N 0 4.67 0.573 -0.101
15 CAW C CAW N Y N 0 4.559 1.961 -0.153
16 CAY C CAY N N N 0 5.488 4.149 -0.142
17 CBA C CBA N Y N 0 2.176 1.775 -0.348
18 CBB C CBB N Y N 0 3.312 2.555 -0.276
19 FAN F FAN N N N 0 7.899 -1.47 1.438
20 H1 H H1 N N N 0 7.979 -1.479 -0.601
21 H10 H H10 N N N 0 1.207 2.24 -0.444
22 H11 H H11 N N N 0 -1.033 -4.292 -0.431
23 H12 H H12 N N N 0 -2.331 -3.339 0.326
24 H13 H H13 N N N 0 -2.184 -3.39 -1.447
25 H14 H H14 N N N 0 -2.639 0.421 -1.229
26 H15 H H15 N N N 0 -3.101 -1.298 -1.21
27 H16 H H16 N N N 0 -7.721 0.879 -2.734
28 H17 H H17 N N N 0 -6.152 0.445 -3.146
29 H18 H H18 N N N 0 -8.453 1.088 -0.419
30 H19 H H19 N N N 0 -8.894 1.224 1.973
31 H2 H H2 N N N 0 7.423 -2.988 0.161
32 H20 H H20 N N N 0 -7.715 0.904 3.126
33 H3 H H3 N N N 0 5.505 -1.844 -0.841
34 H4 H H4 N N N 0 5.358 -1.782 0.932
35 H5 H H5 N N N 0 3.62 -1.29 -0.124
36 H6 H H6 N N N 0 6.456 4.646 -0.076
37 H7 H H7 N N N 0 5.008 4.413 -1.084
38 H8 H H8 N N N 0 4.859 4.468 0.689
39 H9 H H9 N N N 0 3.229 3.631 -0.316
40 N1 N N1 N Y N 0 -5.814 0.383 1.486
41 N3 N N3 N Y N 0 -5.258 0.214 -0.754
42 NAA N NAA N N N 0 -7.984 0.974 2.197
43 NAF N NAF N N N 0 -6.821 0.632 -2.47
44 NAR N NAR N Y N 0 -0.153 -0.0080 -0.489
45 OAK O OAK N N N 0 5.894 -0.0070 0.021
46 OAX O OAX N N N 0 5.675 2.734 -0.083
47 SAI S SAI N N N 0 -3.285 -0.303 0.97
48 SAZ S SAZ N Y N 0 1.032 -2.214 -0.319



1NO : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAO CAP C C sing 1.51 N N
2 SAZ CAP S C sing 1.76 N Y
3 SAZ CAS S C sing 1.76 N Y
4 CAP CAQ C C doub 1.34 N Y
5 NAF C4 N C sing 1.39 N N
6 CBA CBB C C doub 1.38 N Y
7 CBA CAT C C sing 1.4 N Y
8 C4 C5 C C doub 1.39 N Y
9 C4 N3 C N sing 1.33 N Y
10 CBB CAW C C sing 1.39 N Y
11 C5 C6 C C sing 1.39 N Y
12 N3 C2 N C doub 1.32 N Y
13 CAS CAT C C sing 1.48 N N
14 CAS NAR C N doub 1.3 N Y
15 C6 NAA C N sing 1.39 N N
16 C6 N1 C N doub 1.33 N Y
17 CAT CAU C C doub 1.4 N Y
18 C2 N1 C N sing 1.32 N Y
19 C2 SAI C S sing 1.76 N N
20 CAQ NAR C N sing 1.31 N Y
21 CAQ CAJ C C sing 1.51 N N
22 SAI CAJ S C sing 1.81 N N
23 CAY OAX C O sing 1.43 N N
24 CAW OAX C O sing 1.36 N N
25 CAW CAV C C doub 1.39 N Y
26 CAU CAV C C sing 1.38 N Y
27 CAV OAK C O sing 1.36 N N
28 OAK CAL O C sing 1.43 N N
29 CAL CAM C C sing 1.53 N N
30 CAM FAN C F sing 1.4 N N
31 CAM H1 C H sing 1.09 N N
32 CAM H2 C H sing 1.09 N N
33 CAL H3 C H sing 1.09 N N
34 CAL H4 C H sing 1.09 N N
35 CAU H5 C H sing 1.08 N N
36 CAY H6 C H sing 1.09 N N
37 CAY H7 C H sing 1.09 N N
38 CAY H8 C H sing 1.09 N N
39 CBB H9 C H sing 1.08 N N
40 CBA H10 C H sing 1.08 N N
41 CAO H11 C H sing 1.09 N N
42 CAO H12 C H sing 1.09 N N
43 CAO H13 C H sing 1.09 N N
44 CAJ H14 C H sing 1.09 N N
45 CAJ H15 C H sing 1.09 N N
46 NAF H16 N H sing 0.97 N N
47 NAF H17 N H sing 0.97 N N
48 C5 H18 C H sing 1.08 N N
49 NAA H19 N H sing 0.97 N N
50 NAA H20 N H sing 0.97 N N



1NO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1NO 4jlk Open in New Window Bound ligand 4 1