Chemical Components in the PDB

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T93 : Summary

Code

T93

One-letter code

X

Molecule name

[[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid

Formula

C12 H22 N2 O7 P2

Formal charge

0

Molecular weight

368.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1
SMILES OpenEye OEToolkits 2.0.6 CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.385 CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C12H22N2O7P2/c1-2-3-4-5-8-21-10-6-7-13-11(9-10)14-12(22(15,16)17)23(18,19)20/h6-7,9,12H,2-5,8H2,1H3,(H,13,14)(H2,15,16,17)(H2,18,19,20)

IUPAC InChI key

NXVHNJBPVOSZAP-UHFFFAOYSA-N
T93

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-03

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned



T93 : 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 O1 O O1 N N N 0 -5.224 0.229 -0.177
2 P2 P P1 N N N 0 -4.352 -0.137 0.961
3 O3 O O2 N N N 0 -4.57 0.91 2.164
4 O4 O O3 N N N 0 -4.723 -1.62 1.466
5 C5 C C1 N N N 0 -2.609 -0.096 0.428
6 P6 P P2 N N N 0 -2.362 -1.283 -0.934
7 O7 O O4 N N N 0 -2.733 -2.765 -0.429
8 O8 O O5 N N N 0 -3.311 -0.884 -2.172
9 O9 O O6 N N N 0 -0.947 -1.249 -1.367
10 N10 N N1 N N N 0 -2.27 1.253 -0.032
11 C11 C C2 N Y N 0 -0.939 1.619 -0.193
12 N12 N N2 N Y N 0 -0.64 2.841 -0.609
13 C13 C C3 N Y N 0 0.61 3.232 -0.775
14 C14 C C4 N Y N 0 1.66 2.377 -0.52
15 C15 C C5 N Y N 0 1.391 1.081 -0.079
16 O16 O O7 N N N 0 2.401 0.212 0.182
17 C17 C C6 N N N 0 3.734 0.688 -0.015
18 C18 C C7 N N N 0 4.728 -0.423 0.328
19 C19 C C8 N N N 0 6.155 0.088 0.117
20 C20 C C9 N N N 0 7.15 -1.023 0.46
21 C21 C C10 N N N 0 8.577 -0.513 0.249
22 C22 C C11 N N N 0 9.572 -1.624 0.592
23 C23 C C12 N Y N 0 0.065 0.702 0.091
24 H1 H H1 N N N 0 -4.028 0.731 2.944
25 H2 H H2 N N N 0 -5.638 -1.716 1.765
26 H051 H H3 N N N 0 -1.966 -0.366 1.266
27 H3 H H4 N N N 0 -3.648 -2.861 -0.129
28 H4 H H5 N N N 0 -3.231 -1.473 -2.934
29 H101 H H6 N N N 0 -2.975 1.891 -0.225
30 H131 H H7 N N N 0 0.813 4.237 -1.116
31 H141 H H8 N N N 0 2.679 2.706 -0.659
32 H171 H H9 N N N 0 3.864 0.984 -1.056
33 H172 H H10 N N N 0 3.912 1.548 0.632
34 H182 H H11 N N N 0 4.598 -0.718 1.369
35 H181 H H12 N N N 0 4.551 -1.282 -0.319
36 H192 H H13 N N N 0 6.286 0.383 -0.924
37 H191 H H14 N N N 0 6.333 0.947 0.764
38 H202 H H15 N N N 0 7.02 -1.319 1.501
39 H201 H H16 N N N 0 6.972 -1.883 -0.187
40 H212 H H17 N N N 0 8.707 -0.218 -0.792
41 H211 H H18 N N N 0 8.755 0.346 0.896
42 H223 H H19 N N N 0 10.588 -1.261 0.442
43 H221 H H20 N N N 0 9.441 -1.92 1.633
44 H222 H H21 N N N 0 9.394 -2.483 -0.055
45 H231 H H22 N N N 0 -0.181 -0.293 0.43



T93 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C22 C21 C C sing 1.53 N N
2 C21 C20 C C sing 1.53 N N
3 C20 C19 C C sing 1.53 N N
4 C19 C18 C C sing 1.53 N N
5 C18 C17 C C sing 1.53 N N
6 O1 P2 O P doub 1.48 N N
7 C17 O16 C O sing 1.43 N N
8 O4 P2 O P sing 1.61 N N
9 O16 C15 O C sing 1.36 N N
10 C23 C15 C C doub 1.39 N Y
11 C23 C11 C C sing 1.39 N Y
12 P2 O3 P O sing 1.61 N N
13 P2 C5 P C sing 1.82 N N
14 N10 C11 N C sing 1.39 N N
15 N10 C5 N C sing 1.47 N N
16 C15 C14 C C sing 1.4 N Y
17 C11 N12 C N doub 1.33 N Y
18 C5 P6 C P sing 1.82 N N
19 C14 C13 C C doub 1.38 N Y
20 N12 C13 N C sing 1.32 N Y
21 O9 P6 O P doub 1.48 N N
22 P6 O8 P O sing 1.61 N N
23 P6 O7 P O sing 1.61 N N
24 O3 H1 O H sing 0.97 N N
25 O4 H2 O H sing 0.97 N N
26 C5 H051 C H sing 1.09 N N
27 O7 H3 O H sing 0.97 N N
28 O8 H4 O H sing 0.97 N N
29 N10 H101 N H sing 0.97 N N
30 C13 H131 C H sing 1.08 N N
31 C14 H141 C H sing 1.08 N N
32 C17 H171 C H sing 1.09 N N
33 C17 H172 C H sing 1.09 N N
34 C18 H182 C H sing 1.09 N N
35 C18 H181 C H sing 1.09 N N
36 C19 H192 C H sing 1.09 N N
37 C19 H191 C H sing 1.09 N N
38 C20 H202 C H sing 1.09 N N
39 C20 H201 C H sing 1.09 N N
40 C21 H212 C H sing 1.09 N N
41 C21 H211 C H sing 1.09 N N
42 C22 H223 C H sing 1.09 N N
43 C22 H221 C H sing 1.09 N N
44 C22 H222 C H sing 1.09 N N
45 C23 H231 C H sing 1.08 N N



T93 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
T93 5ygi Open in New Window Bound ligand 1 1