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213 : Summary

Code

213

One-letter code

X

Molecule name

4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {4'-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]biphenyl-3-yl}phosphonic acid
OpenEye OEToolkits 1.5.0 [[4-[(2R)-2-(benzotriazol-1-yl)-2-phenyl-3-[4-(3-phosphonophenyl)phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid

Formula

C34 H29 F2 N3 O6 P2

Formal charge

0

Molecular weight

675.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)c1cccc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O
SMILES CACTVS 3.341 O[P](O)(=O)c1cccc(c1)c2ccc(C[C](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(Cc2ccc(cc2)c3cccc(c3)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5
Canonical SMILES CACTVS 3.341 O[P](O)(=O)c1cccc(c1)c2ccc(C[C@](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[C@@](Cc2ccc(cc2)c3cccc(c3)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5

IUPAC InChI

InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)/t33-/m1/s1

IUPAC InChI key

DIRCLNUEXQQLRT-MGBGTMOVSA-N
213

wwPDB Information

Atom count

76 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



213 : Atoms of Molecule

Total Number of Atoms: 76
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -4.638 3.692 1.901
2 C2 C C2 N Y N 0 -3.815 3.291 2.937
3 C3 C C3 N Y N 0 -2.592 2.709 2.662
4 C4 C C4 N Y N 0 -2.191 2.527 1.352
5 C5 C C5 N Y N 0 -3.012 2.933 0.316
6 C6 C C6 N Y N 0 -4.237 3.511 0.59
7 C10 C C10 N Y N 0 -1.871 -1.029 -0.272
8 C11 C C11 N Y N 0 -2.05 -0.274 0.872
9 C12 C C12 N Y N 0 -3.306 -0.17 1.441
10 C13 C C13 N Y N 0 -4.383 -0.812 0.861
11 C14 C C14 N Y N 0 -4.204 -1.566 -0.284
12 C15 C C15 N Y N 0 -2.947 -1.675 -0.85
13 C20 C C20 N Y N 0 2.321 2.68 0.408
14 C21 C C21 N Y N 0 1.588 2.081 1.417
15 C22 C C22 N Y N 0 2.084 0.968 2.072
16 C23 C C23 N Y N 0 3.311 0.446 1.718
17 C24 C C24 N Y N 0 4.056 1.048 0.706
18 C25 C C25 N Y N 0 3.552 2.169 0.049
19 C30 C C30 R N N 0 -0.858 1.893 1.053
20 N31 N N31 N Y N 0 -0.598 1.958 -0.388
21 C32 C C32 N N N 0 0.244 2.643 1.803
22 C35 C C35 N N N 0 -0.876 0.43 1.502
23 C40 C C40 N Y N 0 -0.042 4.936 -3.174
24 C41 C C41 N Y N 0 -0.014 3.605 -3.473
25 C42 C C42 N Y N 0 -0.214 2.657 -2.462
26 C43 C C43 N Y N 0 -0.446 3.094 -1.146
27 C44 C C44 N Y N 0 -0.464 4.455 -0.861
28 C45 C C45 N Y N 0 -0.265 5.367 -1.873
29 N46 N N46 N Y N 0 -0.242 1.309 -2.456
30 N47 N N47 N Y N 0 -0.463 0.872 -1.266
31 C52 C C52 N N N 0 -5.378 -2.27 -0.915
32 F53 F F53 N N N 0 -6.527 -1.487 -0.761
33 F54 F F54 N N N 0 -5.126 -2.467 -2.276
34 P55 P P55 N N N 0 -5.628 -3.883 -0.102
35 O56 O O56 N N N 0 -4.262 -4.733 -0.165
36 O57 O O57 N N N 0 -6.703 -4.624 -0.798
37 O58 O O58 N N N 0 -6.045 -3.65 1.435
38 C61 C C61 N Y N 0 5.379 0.494 0.325
39 C62 C C62 N Y N 0 5.594 -0.883 0.349
40 C63 C C63 N Y N 0 6.828 -1.392 -0.001
41 C64 C C64 N Y N 0 7.847 -0.539 -0.385
42 C65 C C65 N Y N 0 7.638 0.828 -0.416
43 C66 C C66 N Y N 0 6.409 1.348 -0.063
44 P71 P P71 N N N 0 7.112 -3.183 0.037
45 O72 O O72 N N N 0 7.017 -3.668 1.432
46 O73 O O73 N N N 0 8.578 -3.506 -0.545
47 O74 O O74 N N N 0 6.002 -3.921 -0.865
48 H1 H H1 N N N 0 -5.594 4.146 2.115
49 H2 H H2 N N N 0 -4.128 3.433 3.961
50 H3 H H3 N N N 0 -1.949 2.396 3.472
51 H5 H H5 N N N 0 -2.699 2.792 -0.708
52 H6 H H6 N N N 0 -4.88 3.824 -0.219
53 H10 H H10 N N N 0 -0.889 -1.114 -0.714
54 H12 H H12 N N N 0 -3.446 0.42 2.335
55 H13 H H13 N N N 0 -5.365 -0.727 1.303
56 H15 H H15 N N N 0 -2.807 -2.264 -1.744
57 H20 H H20 N N N 0 1.929 3.548 -0.1
58 H22 H H22 N N N 0 1.507 0.505 2.859
59 H23 H H23 N N N 0 3.697 -0.423 2.23
60 H25 H H25 N N N 0 4.123 2.637 -0.738
61 H321 H 1H32 N N N 0 0.097 2.526 2.877
62 H322 H 2H32 N N N 0 0.205 3.701 1.544
63 H351 H 1H35 N N N 0 0.048 -0.057 1.193
64 H352 H 2H35 N N N 0 -0.965 0.385 2.588
65 H40 H H40 N N N 0 0.113 5.662 -3.958
66 H41 H H41 N N N 0 0.161 3.283 -4.489
67 H44 H H44 N N N 0 -0.638 4.795 0.149
68 H45 H H45 N N N 0 -0.283 6.424 -1.654
69 H56 H H56 N N N 0 -3.589 -4.215 0.298
70 H58 H H58 N N N 0 -6.167 -4.526 1.827
71 H62 H H62 N N N 0 4.799 -1.549 0.649
72 H64 H H64 N N N 0 8.81 -0.942 -0.662
73 H65 H H65 N N N 0 8.437 1.489 -0.717
74 H74 H H74 N N N 0 6.098 -3.578 -1.764
75 H66 H H66 N N N 0 6.246 2.416 -0.087
76 H73 H H73 N N N 0 8.688 -4.466 -0.507



213 : Chemical Bonds

Total Number of Bonds: 81
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C1 C6 C C sing 1.38 N Y
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C sing 1.38 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C4 C C doub 1.38 N Y
7 C3 H3 C H sing 1.08 N N
8 C4 C5 C C sing 1.38 N Y
9 C4 C30 C C sing 1.51 N N
10 C5 C6 C C doub 1.38 N Y
11 C5 H5 C H sing 1.08 N N
12 C6 H6 C H sing 1.08 N N
13 C10 C11 C C doub 1.38 N Y
14 C10 C15 C C sing 1.38 N Y
15 C10 H10 C H sing 1.08 N N
16 C11 C12 C C sing 1.38 N Y
17 C11 C35 C C sing 1.51 N N
18 C12 C13 C C doub 1.38 N Y
19 C12 H12 C H sing 1.08 N N
20 C13 C14 C C sing 1.38 N Y
21 C13 H13 C H sing 1.08 N N
22 C14 C15 C C doub 1.38 N Y
23 C14 C52 C C sing 1.51 N N
24 C15 H15 C H sing 1.08 N N
25 C20 C21 C C doub 1.38 N Y
26 C20 C25 C C sing 1.38 N Y
27 C20 H20 C H sing 1.08 N N
28 C21 C22 C C sing 1.38 N Y
29 C21 C32 C C sing 1.51 N N
30 C22 C23 C C doub 1.38 N Y
31 C22 H22 C H sing 1.08 N N
32 C23 C24 C C sing 1.39 N Y
33 C23 H23 C H sing 1.08 N N
34 C24 C25 C C doub 1.39 N Y
35 C24 C61 C C sing 1.48 N Y
36 C25 H25 C H sing 1.08 N N
37 C30 N31 C N sing 1.47 N N
38 C30 C32 C C sing 1.53 N N
39 C30 C35 C C sing 1.53 N N
40 N31 C43 N C sing 1.37 N Y
41 N31 N47 N N sing 1.4 N Y
42 C32 H321 C H sing 1.09 N N
43 C32 H322 C H sing 1.09 N N
44 C35 H351 C H sing 1.09 N N
45 C35 H352 C H sing 1.09 N N
46 C40 C41 C C doub 1.36 N Y
47 C40 C45 C C sing 1.39 N Y
48 C40 H40 C H sing 1.08 N N
49 C41 C42 C C sing 1.4 N Y
50 C41 H41 C H sing 1.08 N N
51 C42 C43 C C doub 1.41 N Y
52 C42 N46 C N sing 1.35 N Y
53 C43 C44 C C sing 1.39 N Y
54 C44 C45 C C doub 1.38 N Y
55 C44 H44 C H sing 1.08 N N
56 C45 H45 C H sing 1.08 N N
57 N46 N47 N N doub 1.29 N Y
58 C52 F53 C F sing 1.4 N N
59 C52 F54 C F sing 1.4 N N
60 C52 P55 C P sing 1.82 N N
61 P55 O56 P O sing 1.61 N N
62 P55 O57 P O doub 1.48 N N
63 P55 O58 P O sing 1.61 N N
64 O56 H56 O H sing 0.97 N N
65 O58 H58 O H sing 0.97 N N
66 C61 C62 C C doub 1.39 N Y
67 C61 C66 C C sing 1.39 N Y
68 C62 C63 C C sing 1.38 N Y
69 C62 H62 C H sing 1.08 N N
70 C63 C64 C C doub 1.38 N Y
71 C63 P71 C P sing 1.81 N N
72 C64 C65 C C sing 1.38 N Y
73 C64 H64 C H sing 1.08 N N
74 C65 C66 C C doub 1.38 N Y
75 C65 H65 C H sing 1.08 N N
76 C66 H66 C H sing 1.08 N N
77 P71 O72 P O doub 1.48 N N
78 P71 O73 P O sing 1.61 N N
79 P71 O74 P O sing 1.61 N N
80 O73 H73 O H sing 0.97 N N
81 O74 H74 O H sing 0.97 N N



213 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
213 1q6p Open in New Window Bound ligand 2 1