Chemical Components in the PDB

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1NM : Summary

Code

1NM

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H18 F N5 O2 S2

Formal charge

0

Molecular weight

407.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FCCOc1c(OC)ccc(c1)c2nc(cs2)CSc3nc(N)cc(n3)N
SMILES CACTVS 3.370 COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n3)n2
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OCCF)c2nc(cs2)CSc3nc(cc(n3)N)N
Canonical SMILES CACTVS 3.370 COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n3)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OCCF)c2nc(cs2)CSc3nc(cc(n3)N)N

IUPAC InChI

InChI=1S/C17H18FN5O2S2/c1-24-12-3-2-10(6-13(12)25-5-4-18)16-21-11(8-26-16)9-27-17-22-14(19)7-15(20)23-17/h2-3,6-8H,4-5,9H2,1H3,(H4,19,20,22,23)

IUPAC InChI key

ZWMGIFUNVAXYGP-UHFFFAOYSA-N
1NM

wwPDB Information

Atom count

45 (27 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

2014-01-17

Status

Released

Obsoleted

Not Assigned



1NM : 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 FAD F FAD N N N 0 -8.072 1.615 0.453
2 CAJ C CAJ N N N 0 -7.321 1.898 -0.692
3 CAK C CAK N N N 0 -5.872 1.46 -0.473
4 OAQ O OAQ N N N 0 -5.82 0.039 -0.329
5 CAZ C CAZ N Y N 0 -4.596 -0.517 -0.125
6 CAI C CAI N Y N 0 -3.473 0.288 -0.06
7 CAY C CAY N Y N 0 -4.473 -1.896 0.024
8 OAP O OAP N N N 0 -5.578 -2.685 -0.035
9 CAA C CAA N N N 0 -5.381 -4.092 0.125
10 CAF C CAF N Y N 0 -3.226 -2.466 0.231
11 CAE C CAE N Y N 0 -2.101 -1.669 0.291
12 CAW C CAW N Y N 0 -2.218 -0.286 0.148
13 CBA C CBA N Y N 0 -1.015 0.57 0.218
14 NAO N NAO N Y N 0 0.204 0.147 0.403
15 SAS S SAS N Y N 0 -0.997 2.324 0.056
16 CAG C CAG N Y N 0 0.752 2.321 0.274
17 CAV C CAV N Y N 0 1.152 1.056 0.432
18 CAL C CAL N N N 0 2.6 0.694 0.639
19 SAR S SAR N N N 0 3.382 0.392 -0.965
20 C2 C C2 N Y N 0 5.018 0.002 -0.44
21 N3 N N3 N Y N 0 5.936 -0.292 -1.349
22 N1 N N1 N Y N 0 5.3 0.015 0.855
23 C6 C C6 N Y N 0 6.526 -0.27 1.288
24 NAB N NAB N N N 0 6.814 -0.249 2.644
25 C5 C C5 N Y N 0 7.517 -0.583 0.362
26 C4 C C4 N Y N 0 7.181 -0.592 -0.989
27 NAC N NAC N N N 0 8.135 -0.898 -1.947
28 H1 H H1 N N N 0 -7.738 1.36 -1.543
29 H2 H H2 N N N 0 -7.351 2.97 -0.891
30 H3 H H3 N N N 0 -5.267 1.761 -1.329
31 H4 H H4 N N N 0 -5.482 1.931 0.43
32 H5 H H5 N N N 0 -3.567 1.358 -0.171
33 H6 H H6 N N N 0 -4.718 -4.457 -0.659
34 H7 H H7 N N N 0 -4.933 -4.287 1.1
35 H8 H H8 N N N 0 -6.34 -4.604 0.057
36 H9 H H9 N N N 0 -3.135 -3.536 0.346
37 H10 H H10 N N N 0 -1.131 -2.116 0.453
38 H11 H H11 N N N 0 1.392 3.192 0.272
39 H12 H H12 N N N 0 3.111 1.514 1.143
40 H13 H H13 N N N 0 2.666 -0.206 1.25
41 H14 H H14 N N N 0 7.711 -0.454 2.953
42 H15 H H15 N N N 0 6.119 -0.03 3.284
43 H16 H H16 N N N 0 8.52 -0.818 0.683
44 H17 H H17 N N N 0 9.043 -1.109 -1.678
45 H18 H H18 N N N 0 7.894 -0.902 -2.887



1NM : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NAB C6 N C sing 1.39 N N
2 C6 C5 C C doub 1.39 N Y
3 C6 N1 C N sing 1.33 N Y
4 C5 C4 C C sing 1.39 N Y
5 N1 C2 N C doub 1.33 N Y
6 C4 NAC C N sing 1.39 N N
7 C4 N3 C N doub 1.33 N Y
8 C2 N3 C N sing 1.32 N Y
9 C2 SAR C S sing 1.76 N N
10 SAR CAL S C sing 1.81 N N
11 CAL CAV C C sing 1.51 N N
12 FAD CAJ F C sing 1.4 N N
13 CAV NAO C N sing 1.31 N Y
14 CAV CAG C C doub 1.34 N Y
15 NAO CBA N C doub 1.3 N Y
16 CAG SAS C S sing 1.76 N Y
17 CAJ CAK C C sing 1.53 N N
18 CBA SAS C S sing 1.76 N Y
19 CBA CAW C C sing 1.48 N N
20 CAK OAQ C O sing 1.43 N N
21 CAW CAI C C doub 1.4 N Y
22 CAW CAE C C sing 1.4 N Y
23 CAI CAZ C C sing 1.38 N Y
24 CAZ OAQ C O sing 1.36 N N
25 CAZ CAY C C doub 1.39 N Y
26 CAE CAF C C doub 1.38 N Y
27 CAY CAF C C sing 1.39 N Y
28 CAY OAP C O sing 1.36 N N
29 OAP CAA O C sing 1.43 N N
30 CAJ H1 C H sing 1.09 N N
31 CAJ H2 C H sing 1.09 N N
32 CAK H3 C H sing 1.09 N N
33 CAK H4 C H sing 1.09 N N
34 CAI H5 C H sing 1.08 N N
35 CAA H6 C H sing 1.09 N N
36 CAA H7 C H sing 1.09 N N
37 CAA H8 C H sing 1.09 N N
38 CAF H9 C H sing 1.08 N N
39 CAE H10 C H sing 1.08 N N
40 CAG H11 C H sing 1.08 N N
41 CAL H12 C H sing 1.09 N N
42 CAL H13 C H sing 1.09 N N
43 NAB H14 N H sing 0.97 N N
44 NAB H15 N H sing 0.97 N N
45 C5 H16 C H sing 1.08 N N
46 NAC H17 N H sing 0.97 N N
47 NAC H18 N H sing 0.97 N N



1NM : Used in PDB Entries

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