Chemical Components in the PDB

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RF7 : Summary

Code

RF7

One-letter code

X

Molecule name

{(2R)-4-[hydroxy(methyl)amino]-4-oxo-2-phenylbutyl}phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {(2R)-4-[hydroxy(methyl)amino]-4-oxo-2-phenylbutyl}phosphonic acid
OpenEye OEToolkits 1.9.2 [(2R)-4-[methyl(oxidanyl)amino]-4-oxidanylidene-2-phenyl-butyl]phosphonic acid

Formula

C11 H16 N O5 P

Formal charge

0

Molecular weight

273.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)CC(c1ccccc1)CC(=O)N(O)C
SMILES CACTVS 3.385 CN(O)C(=O)C[CH](C[P](O)(O)=O)c1ccccc1
SMILES OpenEye OEToolkits 1.9.2 CN(C(=O)CC(CP(=O)(O)O)c1ccccc1)O
Canonical SMILES CACTVS 3.385 CN(O)C(=O)C[C@@H](C[P](O)(O)=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CN(C(=O)C[C@@H](CP(=O)(O)O)c1ccccc1)O

IUPAC InChI

InChI=1S/C11H16NO5P/c1-12(14)11(13)7-10(8-18(15,16)17)9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H2,15,16,17)/t10-/m0/s1

IUPAC InChI key

RGWBBKVQKPJVGW-JTQLQIEISA-N
RF7

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-13

Last modified at

2015-03-27

Status

Released

Obsoleted

Not Assigned



RF7 : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O6 O O1 N N N 0 -2.745 -1.3 0.064
2 P4 P P1 N N N 0 -1.322 -2.051 0.116
3 O5 O O2 N N N 0 -1.42 -3.318 1.105
4 O7 O O3 N N N 0 -0.957 -2.512 -1.242
5 C1 C C1 N N N 0 -0.049 -0.899 0.729
6 C2 C C2 R N N 0 0.132 0.242 -0.274
7 C3 C C3 N N N 0 1.429 0.992 0.034
8 C8 C C4 N N N 0 2.604 0.075 -0.188
9 N9 N N1 N N N 0 3.858 0.524 0.023
10 O10 O O4 N N N 0 4.07 1.855 0.454
11 C11 C C5 N N N 0 5.0 -0.368 -0.193
12 O12 O O5 N N N 0 2.422 -1.065 -0.557
13 C13 C C6 N Y N 0 -1.034 1.191 -0.171
14 C15 C C7 N Y N 0 -1.294 1.84 1.021
15 C16 C C8 N Y N 0 -2.363 2.711 1.116
16 C18 C C9 N Y N 0 -3.173 2.934 0.018
17 C17 C C10 N Y N 0 -2.913 2.285 -1.175
18 C14 C C11 N Y N 0 -1.841 1.418 -1.271
19 H1 H H1 N N N 0 -3.048 -0.97 0.922
20 H2 H H2 N N N 0 -2.079 -3.974 0.84
21 H3 H H3 N N N 0 -0.361 -0.491 1.691
22 H4 H H4 N N N 0 0.895 -1.43 0.849
23 H5 H H5 N N N 0 0.179 -0.166 -1.284
24 H6 H H6 N N N 0 1.514 1.857 -0.623
25 H7 H H7 N N N 0 1.418 1.324 1.072
26 H8 H H8 N N N 0 5.002 2.085 0.578
27 H9 H H9 N N N 0 4.643 -1.344 -0.52
28 H10 H H10 N N N 0 5.652 0.056 -0.958
29 H11 H H11 N N N 0 5.556 -0.478 0.738
30 H12 H H12 N N N 0 -0.661 1.667 1.88
31 H13 H H13 N N N 0 -2.566 3.217 2.048
32 H14 H H14 N N N 0 -4.009 3.613 0.092
33 H15 H H15 N N N 0 -3.545 2.459 -2.033
34 H16 H H16 N N N 0 -1.635 0.914 -2.204



RF7 : Chemical Bonds

Total Number of Bonds: 34
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 N9 C N sing 1.47 N N
2 O10 N9 O N sing 1.42 N N
3 N9 C8 N C sing 1.35 N N
4 C8 O12 C O doub 1.21 N N
5 C8 C3 C C sing 1.51 N N
6 O7 P4 O P doub 1.48 N N
7 C1 P4 C P sing 1.82 N N
8 C1 C2 C C sing 1.53 N N
9 C3 C2 C C sing 1.53 N N
10 P4 O5 P O sing 1.61 N N
11 P4 O6 P O sing 1.61 N N
12 C2 C13 C C sing 1.51 N N
13 C15 C13 C C doub 1.38 N Y
14 C15 C16 C C sing 1.38 N Y
15 C13 C14 C C sing 1.38 N Y
16 C16 C18 C C doub 1.38 N Y
17 C14 C17 C C doub 1.38 N Y
18 C18 C17 C C sing 1.38 N Y
19 O6 H1 O H sing 0.97 N N
20 O5 H2 O H sing 0.97 N N
21 C1 H3 C H sing 1.09 N N
22 C1 H4 C H sing 1.09 N N
23 C2 H5 C H sing 1.09 N N
24 C3 H6 C H sing 1.09 N N
25 C3 H7 C H sing 1.09 N N
26 O10 H8 O H sing 0.97 N N
27 C11 H9 C H sing 1.09 N N
28 C11 H10 C H sing 1.09 N N
29 C11 H11 C H sing 1.09 N N
30 C15 H12 C H sing 1.08 N N
31 C16 H13 C H sing 1.08 N N
32 C18 H14 C H sing 1.08 N N
33 C17 H15 C H sing 1.08 N N
34 C14 H16 C H sing 1.08 N N



RF7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RF7 4y6r Open in New Window Bound ligand 2 1