Chemical Components in the PDB

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FV9 : Summary

Code

FV9

One-letter code

X

Molecule name

{[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
OpenEye OEToolkits 2.0.6 [[[2-[3-[(4-fluorophenyl)carbonylamino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphono-methyl]phosphonic acid

Formula

C20 H17 F N4 O7 P2 S

Formal charge

0

Molecular weight

538.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(O)(=O)C(P(O)(O)=O)Nc2c1c(scc1)nc(n2)c3cc(ccc3)NC(c4ccc(F)cc4)=O
SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1nc(nc2sccc12)c3cccc(NC(=O)c4ccc(F)cc4)c3)[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)c2ccc(cc2)F)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1nc(nc2sccc12)c3cccc(NC(=O)c4ccc(F)cc4)c3)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)c2ccc(cc2)F)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C20H17FN4O7P2S/c21-13-6-4-11(5-7-13)18(26)22-14-3-1-2-12(10-14)16-23-17(15-8-9-35-19(15)24-16)25-20(33(27,28)29)34(30,31)32/h1-10,20H,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)

IUPAC InChI key

LIRGVHIAOLGZJX-UHFFFAOYSA-N
FV9

wwPDB Information

Atom count

52 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-16

Last modified at

2018-08-31

Status

Released

Obsoleted

Not Assigned



FV9 : Atoms of Molecule

Total Number of Atoms: 52
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OBD O O1 N N N 0 6.543 1.866 1.195
2 PBB P P1 N N N 0 5.971 0.379 0.964
3 OBE O O2 N N N 0 6.778 -0.305 -0.072
4 OBC O O3 N N N 0 6.056 -0.449 2.342
5 CAB C C1 N N N 0 4.235 0.473 0.418
6 PBF P P2 N N N 0 4.139 1.411 -1.143
7 OBH O O4 N N N 0 4.71 2.898 -0.911
8 OBI O O5 N N N 0 5.016 0.668 -2.27
9 OBG O O6 N N N 0 2.729 1.487 -1.586
10 NAA N N1 N N N 0 3.714 -0.88 0.207
11 C4 C C2 N Y N 0 2.351 -1.087 0.095
12 N3 N N2 N Y N 0 1.51 -0.07 0.17
13 C5 C C3 N Y N 0 1.836 -2.395 -0.109
14 CAI C C4 N Y N 0 2.523 -3.666 -0.233
15 CAJ C C5 N Y N 0 1.734 -4.707 -0.419
16 SAK S S1 N Y N 0 0.047 -4.23 -0.463
17 C6 C C6 N Y N 0 0.449 -2.537 -0.216
18 N1 N N3 N Y N 0 -0.327 -1.452 -0.122
19 C2 C C7 N Y N 0 0.198 -0.254 0.063
20 CAL C C8 N Y N 0 -0.703 0.92 0.154
21 CAQ C C9 N Y N 0 -2.082 0.752 0.045
22 CAM C C10 N Y N 0 -0.174 2.194 0.355
23 CAN C C11 N Y N 0 -1.015 3.286 0.44
24 CAO C C12 N Y N 0 -2.382 3.121 0.326
25 CAP C C13 N Y N 0 -2.919 1.854 0.131
26 NAR N N4 N N N 0 -4.304 1.691 0.022
27 CAS C C14 N N N 0 -4.89 0.571 0.492
28 OAU O O7 N N N 0 -4.23 -0.253 1.095
29 CAT C C15 N Y N 0 -6.333 0.345 0.273
30 CAV C C16 N Y N 0 -6.942 -0.814 0.759
31 CAW C C17 N Y N 0 -8.289 -1.019 0.553
32 CAX C C18 N Y N 0 -9.039 -0.078 -0.135
33 FBA F F1 N N N 0 -10.36 -0.284 -0.334
34 CAY C C19 N Y N 0 -8.44 1.075 -0.619
35 CAZ C C20 N Y N 0 -7.094 1.293 -0.414
36 H1 H H1 N N N 0 7.464 1.892 1.488
37 H2 H H2 N N N 0 5.55 -0.059 3.068
38 H3 H H3 N N N 0 3.641 0.976 1.181
39 H4 H H4 N N N 0 5.632 2.924 -0.619
40 H5 H H5 N N N 0 5.011 1.112 -3.129
41 H6 H H6 N N N 0 4.326 -1.631 0.147
42 H7 H H7 N N N 0 3.598 -3.754 -0.177
43 H8 H H8 N N N 0 2.083 -5.722 -0.531
44 H9 H H9 N N N 0 -2.497 -0.233 -0.107
45 H10 H H10 N N N 0 0.894 2.326 0.444
46 H11 H H11 N N N 0 -0.602 4.271 0.597
47 H12 H H12 N N N 0 -3.035 3.978 0.393
48 H13 H H13 N N N 0 -4.843 2.383 -0.391
49 H14 H H14 N N N 0 -6.358 -1.548 1.295
50 H15 H H15 N N N 0 -8.761 -1.915 0.928
51 H16 H H16 N N N 0 -9.029 1.805 -1.154
52 H17 H H17 N N N 0 -6.629 2.193 -0.788



FV9 : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NAA CAB N C sing 1.47 N N
2 NAA C4 N C sing 1.38 N N
3 CAB PBF C P sing 1.82 N N
4 CAB PBB C P sing 1.82 N N
5 OBG PBF O P doub 1.48 N N
6 OBE PBB O P doub 1.48 N N
7 OBH PBF O P sing 1.61 N N
8 OBD PBB O P sing 1.61 N N
9 PBF OBI P O sing 1.61 N N
10 CAI CAJ C C doub 1.32 N Y
11 CAI C5 C C sing 1.45 N Y
12 PBB OBC P O sing 1.61 N N
13 C4 C5 C C doub 1.42 N Y
14 C4 N3 C N sing 1.32 N Y
15 CAJ SAK C S sing 1.75 N Y
16 C5 C6 C C sing 1.4 N Y
17 N3 C2 N C doub 1.33 N Y
18 C6 SAK C S sing 1.76 N Y
19 C6 N1 C N doub 1.34 N Y
20 C2 N1 C N sing 1.32 N Y
21 C2 CAL C C sing 1.48 N N
22 CAM CAL C C doub 1.39 N Y
23 CAM CAN C C sing 1.38 N Y
24 CAL CAQ C C sing 1.39 N Y
25 CAN CAO C C doub 1.38 N Y
26 CAQ CAP C C doub 1.39 N Y
27 CAO CAP C C sing 1.39 N Y
28 OAU CAS O C doub 1.22 N N
29 CAP NAR C N sing 1.4 N N
30 CAS NAR C N sing 1.35 N N
31 CAS CAT C C sing 1.48 N N
32 CAZ CAT C C doub 1.4 N Y
33 CAZ CAY C C sing 1.38 N Y
34 CAT CAV C C sing 1.4 N Y
35 CAY CAX C C doub 1.39 N Y
36 CAV CAW C C doub 1.38 N Y
37 CAX CAW C C sing 1.39 N Y
38 CAX FBA C F sing 1.35 N N
39 OBD H1 O H sing 0.97 N N
40 OBC H2 O H sing 0.97 N N
41 CAB H3 C H sing 1.09 N N
42 OBH H4 O H sing 0.97 N N
43 OBI H5 O H sing 0.97 N N
44 NAA H6 N H sing 0.97 N N
45 CAI H7 C H sing 1.08 N N
46 CAJ H8 C H sing 1.08 N N
47 CAQ H9 C H sing 1.08 N N
48 CAM H10 C H sing 1.08 N N
49 CAN H11 C H sing 1.08 N N
50 CAO H12 C H sing 1.08 N N
51 NAR H13 N H sing 0.97 N N
52 CAV H14 C H sing 1.08 N N
53 CAW H15 C H sing 1.08 N N
54 CAY H16 C H sing 1.08 N N
55 CAZ H17 C H sing 1.08 N N



FV9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FV9 6c57 Open in New Window Bound ligand 1 1