Chemical Components in the PDB

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1FV : Summary

Code

1FV

One-letter code

X

Molecule name

N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide

Synonyms

MRT67307

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
OpenEye OEToolkits 1.7.6 N-[3-[[5-cyclopropyl-2-[[3-(morpholin-4-ylmethyl)phenyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

Formula

C26 H36 N6 O2

Formal charge

0

Molecular weight

464.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCNc1nc(ncc1C2CC2)Nc3cc(ccc3)CN4CCOCC4)C5CCC5
SMILES CACTVS 3.370 O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)CN5CCOCC5
Canonical SMILES CACTVS 3.370 O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)CN5CCOCC5

IUPAC InChI

InChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)

IUPAC InChI key

UKBGBACORPRCGG-UHFFFAOYSA-N
1FV

wwPDB Information

Atom count

70 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



1FV : Atoms of Molecule

Total Number of Atoms: 70
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 0.862 -0.865 -0.568
2 C4 C C4 N Y N 0 -1.162 -1.799 0.019
3 C5 C C5 N Y N 0 -0.524 -3.026 0.211
4 C6 C C6 N Y N 0 0.837 -3.103 -0.013
5 CAB C CAB N Y N 0 4.729 -1.171 -2.241
6 CAC C CAC N Y N 0 5.606 -0.136 -1.98
7 CAD C CAD N Y N 0 3.394 -1.048 -1.909
8 CAF C CAF N Y N 0 3.819 1.155 -1.045
9 CAG C CAG N N N 0 -4.678 -0.519 0.331
10 CAH C CAH N N N 0 -10.986 2.098 -0.218
11 CAI C CAI N N N 0 -5.366 0.832 0.124
12 CAJ C CAJ N N N 0 -3.184 -0.382 0.033
13 CAK C CAK N N N 0 7.97 2.961 2.084
14 CAL C CAL N N N 0 8.061 0.593 1.732
15 CAM C CAM N N N 0 -9.897 1.078 -0.59
16 CAN C CAN N N N 0 -9.867 2.947 0.408
17 CAO C CAO N N N 0 -0.896 -4.899 1.97
18 CAP C CAP N N N 0 -0.575 -5.586 0.64
19 CAQ C CAQ N N N 0 7.442 3.164 0.662
20 CAR C CAR N N N 0 7.534 0.772 0.306
21 CAS C CAS N N N 0 6.114 2.149 -1.091
22 CAZ C CAZ N N N 0 -7.608 1.771 0.294
23 CBA C CBA N Y N 0 5.152 1.025 -1.38
24 CBB C CBB N Y N 0 2.933 0.118 -1.311
25 CBF C CBF N N N 0 -9.08 1.636 0.588
26 CBG C CBG N N N 0 -1.301 -4.24 0.65
27 H1 H H1 N N N 0 -10.205 0.041 -0.454
28 H10 H H10 N N N 0 -4.927 1.57 0.796
29 H11 H H11 N N N 0 -4.814 -0.841 1.363
30 H12 H H12 N N N 0 -5.117 -1.256 -0.341
31 H13 H H13 N N N 0 -3.048 -0.06 -1.0
32 H14 H H14 N N N 0 -2.745 0.356 0.705
33 H15 H H15 N N N 0 -3.045 -2.446 0.511
34 H16 H H16 N N N 0 -2.361 -4.237 0.394
35 H17 H H17 N N N 0 -0.066 -4.455 2.52
36 H18 H H18 N N N 0 -1.688 -5.331 2.582
37 H19 H H19 N N N 0 -1.157 -6.47 0.378
38 H2 H H2 N N N 0 -9.441 1.261 -1.563
39 H20 H H20 N N N 0 0.465 -5.595 0.316
40 H21 H H21 N N N 0 1.362 -4.036 0.126
41 H22 H H22 N N N 0 1.151 1.113 -1.022
42 H23 H H23 N N N 0 3.465 2.061 -0.577
43 H24 H H24 N N N 0 2.708 -1.857 -2.113
44 H25 H H25 N N N 0 5.087 -2.078 -2.706
45 H26 H H26 N N N 0 6.65 -0.235 -2.24
46 H27 H H27 N N N 0 6.913 2.142 -1.832
47 H28 H H28 N N N 0 5.584 3.101 -1.138
48 H3 H H3 N N N 0 -11.458 2.567 -1.081
49 H30 H H30 N N N 0 8.28 3.317 -0.019
50 H31 H H31 N N N 0 6.788 4.036 0.637
51 H32 H H32 N N N 0 8.578 3.818 2.373
52 H33 H H33 N N N 0 7.13 2.862 2.773
53 H34 H H34 N N N 0 8.736 -0.262 1.766
54 H35 H H35 N N N 0 7.225 0.424 2.411
55 H36 H H36 N N N 0 6.948 -0.101 0.022
56 H37 H H37 N N N 0 8.373 0.887 -0.38
57 H4 H H4 N N N 0 -11.708 1.722 0.507
58 H5 H H5 N N N 0 -9.404 3.642 -0.292
59 H6 H H6 N N N 0 -10.15 3.419 1.349
60 H7 H H7 N N N 0 -9.278 1.134 1.535
61 H8 H H8 N N N 0 -7.16 -0.155 0.683
62 H9 H H9 N N N 0 -5.229 1.155 -0.908
63 N1 N N1 N Y N 0 1.492 -2.018 -0.399
64 N3 N N3 N Y N 0 -0.442 -0.75 -0.365
65 NAV N NAV N N N 0 -6.796 0.701 0.41
66 NAW N NAW N N N 0 -2.526 -1.676 0.231
67 NAX N NAX N N N 0 1.583 0.246 -0.973
68 NBH N NBH N N N 0 6.686 1.972 0.25
69 OAA O OAA N N N 0 -7.153 2.842 -0.048
70 OAY O OAY N N N 0 8.766 1.773 2.127



1FV : Chemical Bonds

Total Number of Bonds: 74
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAO CAP C C sing 1.53 N N
2 CAO CBG C C sing 1.53 N N
3 CAP CBG C C sing 1.53 N N
4 CBG C5 C C sing 1.51 N N
5 CAN CBF C C sing 1.54 N N
6 CAN CAH C C sing 1.54 N N
7 C6 C5 C C doub 1.38 N Y
8 C6 N1 C N sing 1.32 N Y
9 C5 C4 C C sing 1.4 N Y
10 OAA CAZ O C doub 1.21 N N
11 CBF CAZ C C sing 1.51 N N
12 CBF CAM C C sing 1.54 N N
13 CAZ NAV C N sing 1.35 N N
14 N1 C2 N C doub 1.32 N Y
15 CAH CAM C C sing 1.54 N N
16 NAW C4 N C sing 1.39 N N
17 NAW CAJ N C sing 1.47 N N
18 C4 N3 C N doub 1.33 N Y
19 NAV CAI N C sing 1.46 N N
20 C2 N3 C N sing 1.32 N Y
21 C2 NAX C N sing 1.38 N N
22 CAJ CAG C C sing 1.53 N N
23 CAG CAI C C sing 1.53 N N
24 NAX CBB N C sing 1.4 N N
25 CBB CAD C C doub 1.39 N Y
26 CBB CAF C C sing 1.39 N Y
27 CAD CAB C C sing 1.38 N Y
28 CAF CBA C C doub 1.38 N Y
29 CAB CAC C C doub 1.38 N Y
30 CBA CAC C C sing 1.38 N Y
31 CBA CAS C C sing 1.51 N N
32 CAR CAL C C sing 1.53 N N
33 CAR NBH C N sing 1.47 N N
34 CAL OAY C O sing 1.43 N N
35 CAS NBH C N sing 1.47 N N
36 NBH CAQ N C sing 1.47 N N
37 OAY CAK O C sing 1.43 N N
38 CAQ CAK C C sing 1.53 N N
39 CAM H1 C H sing 1.09 N N
40 CAM H2 C H sing 1.09 N N
41 CAH H3 C H sing 1.09 N N
42 CAH H4 C H sing 1.09 N N
43 CAN H5 C H sing 1.09 N N
44 CAN H6 C H sing 1.09 N N
45 CBF H7 C H sing 1.09 N N
46 NAV H8 N H sing 0.97 N N
47 CAI H9 C H sing 1.09 N N
48 CAI H10 C H sing 1.09 N N
49 CAG H11 C H sing 1.09 N N
50 CAG H12 C H sing 1.09 N N
51 CAJ H13 C H sing 1.09 N N
52 CAJ H14 C H sing 1.09 N N
53 NAW H15 N H sing 0.97 N N
54 CBG H16 C H sing 1.09 N N
55 CAO H17 C H sing 1.09 N N
56 CAO H18 C H sing 1.09 N N
57 CAP H19 C H sing 1.09 N N
58 CAP H20 C H sing 1.09 N N
59 C6 H21 C H sing 1.08 N N
60 NAX H22 N H sing 0.97 N N
61 CAF H23 C H sing 1.08 N N
62 CAD H24 C H sing 1.08 N N
63 CAB H25 C H sing 1.08 N N
64 CAC H26 C H sing 1.08 N N
65 CAS H27 C H sing 1.09 N N
66 CAS H28 C H sing 1.09 N N
67 CAQ H30 C H sing 1.09 N N
68 CAQ H31 C H sing 1.09 N N
69 CAK H32 C H sing 1.09 N N
70 CAK H33 C H sing 1.09 N N
71 CAL H34 C H sing 1.09 N N
72 CAL H35 C H sing 1.09 N N
73 CAR H36 C H sing 1.09 N N
74 CAR H37 C H sing 1.09 N N



1FV : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
1FV 4im0 Open in New Window Bound ligand 1 1
1FV 4iwq Open in New Window Bound ligand 1 1
1FV 6qau Open in New Window Bound ligand 3 1