Chemical Components in the PDB

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0KG : Summary

Code

0KG

One-letter code

X

Molecule name

{2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid
OpenEye OEToolkits 1.7.6 [2-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]phenyl]phosphonic acid

Formula

C14 H20 N O5 P

Formal charge

0

Molecular weight

313.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CCCCC1)COc2ccccc2P(=O)(O)O
SMILES CACTVS 3.370 O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O
Canonical SMILES CACTVS 3.370 O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O

IUPAC InChI

InChI=1S/C14H20NO5P/c16-14(15-11-6-2-1-3-7-11)10-20-12-8-4-5-9-13(12)21(17,18)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,15,16)(H2,17,18,19)

IUPAC InChI key

BDUNSMHXJWSVKK-UHFFFAOYSA-N
0KG

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-02

Last modified at

2013-07-26

Status

Released

Obsoleted

Not Assigned



0KG : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAT C CAT N N N 0 -5.067 -0.948 0.859
2 CAS C CAS N N N 0 -6.319 -0.076 0.975
3 CAM C CAM N N N 0 -1.505 -0.387 0.142
4 CAR C CAR N N N 0 -6.723 0.423 -0.414
5 CAQ C CAQ N N N 0 -5.581 1.247 -1.012
6 CAU C CAU N N N 0 -4.329 0.375 -1.128
7 CAP C CAP N N N 0 -3.925 -0.124 0.261
8 NAN N NAN N N N 0 -2.726 -0.959 0.15
9 OAO O OAO N N N 0 -1.399 0.818 0.226
10 CAL C CAL N N N 0 -0.272 -1.246 0.028
11 OAK O OAK N N N 0 0.89 -0.415 0.041
12 CAB C CAB N Y N 0 2.095 -1.037 -0.054
13 PAG P PAG N N N 0 3.187 1.518 0.075
14 CAA C CAA N Y N 0 2.157 -2.418 -0.158
15 CAF C CAF N Y N 0 3.382 -3.049 -0.255
16 CAE C CAE N Y N 0 4.547 -2.303 -0.248
17 CAD C CAD N Y N 0 4.488 -0.925 -0.144
18 CAC C CAC N Y N 0 3.264 -0.29 -0.053
19 OAI O OAI N N N 0 3.23 1.948 1.626
20 OAJ O OAJ N N N 0 4.444 2.164 -0.696
21 OAH O OAH N N N 0 1.93 2.002 -0.537
22 H1 H H1 N N N 0 -4.779 -1.303 1.849
23 H2 H H2 N N N 0 -5.276 -1.801 0.213
24 H3 H H3 N N N 0 -7.132 -0.663 1.401
25 H4 H H4 N N N 0 -6.109 0.777 1.62
26 H5 H H5 N N N 0 -6.932 -0.43 -1.06
27 H6 H H6 N N N 0 -7.615 1.044 -0.331
28 H7 H H7 N N N 0 -5.869 1.603 -2.001
29 H8 H H8 N N N 0 -5.371 2.1 -0.366
30 H9 H H9 N N N 0 -4.538 -0.478 -1.773
31 H10 H H10 N N N 0 -3.515 0.962 -1.554
32 H11 H H11 N N N 0 -3.715 0.729 0.907
33 H12 H H12 N N N 0 -2.811 -1.922 0.083
34 H13 H H13 N N N 0 -0.233 -1.939 0.869
35 H14 H H14 N N N 0 -0.306 -1.808 -0.905
36 H15 H H15 N N N 0 1.247 -3.001 -0.163
37 H16 H H16 N N N 0 3.431 -4.124 -0.336
38 H17 H H17 N N N 0 5.504 -2.797 -0.324
39 H18 H H18 N N N 0 5.398 -0.345 -0.138
40 H19 H H19 N N N 0 4.028 1.663 2.092
41 H20 H H20 N N N 0 4.467 3.131 -0.669



0KG : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAH PAG O P doub 1.48 N N
2 CAT CAS C C sing 1.53 N N
3 CAT CAP C C sing 1.53 N N
4 OAK CAL O C sing 1.43 N N
5 OAK CAB O C sing 1.36 N N
6 CAS CAR C C sing 1.53 N N
7 CAL CAM C C sing 1.51 N N
8 OAO CAM O C doub 1.21 N N
9 CAB CAA C C doub 1.39 N Y
10 CAB CAC C C sing 1.39 N Y
11 CAA CAF C C sing 1.38 N Y
12 CAM NAN C N sing 1.35 N N
13 PAG CAC P C sing 1.81 N N
14 PAG OAI P O sing 1.61 N N
15 PAG OAJ P O sing 1.61 N N
16 CAF CAE C C doub 1.38 N Y
17 CAC CAD C C doub 1.38 N Y
18 NAN CAP N C sing 1.47 N N
19 CAE CAD C C sing 1.38 N Y
20 CAP CAU C C sing 1.53 N N
21 CAR CAQ C C sing 1.53 N N
22 CAU CAQ C C sing 1.53 N N
23 CAT H1 C H sing 1.09 N N
24 CAT H2 C H sing 1.09 N N
25 CAS H3 C H sing 1.09 N N
26 CAS H4 C H sing 1.09 N N
27 CAR H5 C H sing 1.09 N N
28 CAR H6 C H sing 1.09 N N
29 CAQ H7 C H sing 1.09 N N
30 CAQ H8 C H sing 1.09 N N
31 CAU H9 C H sing 1.09 N N
32 CAU H10 C H sing 1.09 N N
33 CAP H11 C H sing 1.09 N N
34 NAN H12 N H sing 0.97 N N
35 CAL H13 C H sing 1.09 N N
36 CAL H14 C H sing 1.09 N N
37 CAA H15 C H sing 1.08 N N
38 CAF H16 C H sing 1.08 N N
39 CAE H17 C H sing 1.08 N N
40 CAD H18 C H sing 1.08 N N
41 OAI H19 O H sing 0.97 N N
42 OAJ H20 O H sing 0.97 N N



0KG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0KG 4dht Open in New Window Bound ligand 1 1