Chemical Components in the PDB

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0OR : Summary

Code

0OR

One-letter code

X

Molecule name

N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide
OpenEye OEToolkits 1.7.6 [(3R)-4-[(3-azanyl-3-oxidanylidene-propyl)amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] phosphono hydrogen phosphate

Formula

C9 H20 N2 O10 P2

Formal charge

0

Molecular weight

378.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)N)O
SMILES CACTVS 3.370 CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(N)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)N)O
Canonical SMILES CACTVS 3.370 CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(COP(=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)N)O

IUPAC InChI

InChI=1S/C9H20N2O10P2/c1-9(2,5-20-23(18,19)21-22(15,16)17)7(13)8(14)11-4-3-6(10)12/h7,13H,3-5H2,1-2H3,(H2,10,12)(H,11,14)(H,18,19)(H2,15,16,17)/t7-/m0/s1

IUPAC InChI key

GAYRHYNVDBMBQF-ZETCQYMHSA-N
0OR

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-20

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned



0OR : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C28 C C28 N N N 0 -0.149 -1.289 0.213
2 C29 C C29 N N N 0 -0.915 -2.086 -0.844
3 C30 C C30 N N N 0 -1.309 -1.16 -1.996
4 C31 C C31 N N N 0 -0.027 -3.213 -1.376
5 C32 C C32 R N N 0 -2.176 -2.684 -0.216
6 C34 C C34 N N N 0 -2.983 -1.589 0.432
7 C37 C C37 N N N 0 -4.285 0.467 0.303
8 C38 C C38 N N N 0 -4.87 1.378 -0.778
9 C39 C C39 N N N 0 -5.593 2.529 -0.128
10 H1 H H1 N N N 0 5.787 -0.966 -0.444
11 H10 H H10 N N N 0 0.204 -3.906 -0.567
12 H11 H H11 N N N 0 -0.551 -3.743 -2.171
13 H12 H H12 N N N 0 -2.774 -3.166 -0.99
14 H13 H H13 N N N 0 -1.271 -3.291 1.491
15 H14 H H14 N N N 0 -3.548 -0.719 -1.297
16 H15 H H15 N N N 0 -5.09 0.083 0.929
17 H16 H H16 N N N 0 -3.586 1.034 0.917
18 H17 H H17 N N N 0 -4.065 1.762 -1.405
19 H18 H H18 N N N 0 -5.569 0.811 -1.393
20 H19 H H19 N N N 0 -6.157 3.399 -1.857
21 H2 H H2 N N N 0 6.375 1.981 -1.412
22 H20 H H20 N N N 0 -6.657 4.207 -0.471
23 H3 H H3 N N N 0 1.032 2.078 0.182
24 H4 H H4 N N N 0 0.131 -1.949 1.034
25 H5 H H5 N N N 0 -0.782 -0.486 0.592
26 H6 H H6 N N N 0 -0.412 -0.823 -2.515
27 H7 H H7 N N N 0 -1.951 -1.699 -2.693
28 H8 H H8 N N N 0 -1.845 -0.297 -1.601
29 H9 H H9 N N N 0 0.898 -2.791 -1.768
30 N36 N N36 N N N 0 -3.582 -0.652 -0.33
31 N41 N N41 N N N 0 -6.192 3.466 -0.89
32 O19 O O19 N N N 0 5.742 -0.275 0.232
33 O21 O O21 N N N 0 4.849 1.985 0.912
34 O22 O O22 N N N 0 5.465 1.669 -1.516
35 O23 O O23 N N N 0 3.339 0.519 -0.482
36 O25 O O25 N N N 0 2.534 -0.572 1.648
37 O26 O O26 N N N 0 1.358 1.539 0.914
38 O27 O O27 N N N 0 1.028 -0.73 -0.373
39 O33 O O33 N N N 0 -1.806 -3.65 0.769
40 O35 O O35 N N N 0 -3.093 -1.55 1.639
41 O40 O O40 N N N 0 -5.636 2.612 1.082
42 P20 P P20 N N N 0 4.849 0.996 -0.189
43 P24 P P24 N N N 0 2.075 0.173 0.453



0OR : 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 O40 C39 O C doub 1.2136054 N N
2 C39 N41 C N sing 1.348115 N N
3 C39 C38 C C sing 1.5066619 N N
4 C38 C37 C C sing 1.5299369 N N
5 C37 N36 C N sing 1.4652846 N N
6 O35 C34 O C doub 1.2126293 N N
7 N36 C34 N C sing 1.348115 N N
8 C34 C32 C C sing 1.506711 N N
9 C31 C29 C C sing 1.5302604 N N
10 C32 C29 C C sing 1.530395 N N
11 C32 O33 C O sing 1.4283841 N N
12 C29 C30 C C sing 1.5296457 N N
13 C29 C28 C C sing 1.5294489 N N
14 O21 P20 O P doub 1.4799737 N N
15 O23 P20 O P sing 1.6104279 N N
16 O23 P24 O P sing 1.6098562 N N
17 O27 C28 O C sing 1.4287078 N N
18 O27 P24 O P sing 1.6105571 N N
19 P20 O19 P O sing 1.6093884 N N
20 P20 O22 P O sing 1.610377 N N
21 P24 O25 P O doub 1.4811249 N N
22 P24 O26 P O sing 1.6101447 N N
23 O19 H1 O H sing 0.96772 N N
24 O22 H2 O H sing 0.9676053 N N
25 O26 H3 O H sing 0.96572304 N N
26 C28 H4 C H sing 1.089973 N N
27 C28 H5 C H sing 1.0904765 N N
28 C30 H6 C H sing 1.0897427 N N
29 C30 H7 C H sing 1.0901808 N N
30 C30 H8 C H sing 1.0899954 N N
31 C31 H9 C H sing 1.0896665 N N
32 C31 H10 C H sing 1.0899959 N N
33 C31 H11 C H sing 1.0897251 N N
34 C32 H12 C H sing 1.0904146 N N
35 O33 H13 O H sing 0.96767247 N N
36 N36 H14 N H sing 0.96991444 N N
37 C37 H15 C H sing 1.0896591 N N
38 C37 H16 C H sing 1.0895348 N N
39 C38 H17 C H sing 1.0902339 N N
40 C38 H18 C H sing 1.0900986 N N
41 N41 H19 N H sing 0.96995 N N
42 N41 H20 N H sing 0.969983 N N



0OR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0OR 4f0x Open in New Window Bound ligand 4 1