Chemical Components in the PDB

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XPH : Summary

Code

XPH

One-letter code

X

Molecule name

[(1S)-1-amino-2-phenylethyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1S)-1-amino-2-phenylethyl]phosphonic acid
OpenEye OEToolkits 1.7.6 [(1S)-1-azanyl-2-phenyl-ethyl]phosphonic acid

Formula

C8 H12 N O3 P

Formal charge

0

Molecular weight

201.16 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(N)Cc1ccccc1
SMILES CACTVS 3.370 N[CH](Cc1ccccc1)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(N)P(=O)(O)O
Canonical SMILES CACTVS 3.370 N[C@H](Cc1ccccc1)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](N)P(=O)(O)O

IUPAC InChI

InChI=1S/C8H12NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H2,10,11,12)/t8-/m0/s1

IUPAC InChI key

FQCNOURLMNHAQN-QMMMGPOBSA-N
XPH

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-02

Last modified at

2013-01-18

Status

Released

Obsoleted

Not Assigned



XPH : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O3P N N N 0 -2.794 -0.936 1.034
2 P P P13 N N N 0 -1.524 -0.568 0.114
3 O2 O O2P N N N 0 -1.831 -0.883 -1.299
4 CA C C11 S N N 0 -1.152 1.209 0.274
5 CB C C24 N N N 0 -0.027 1.584 -0.692
6 CG C C7 N Y N 0 1.206 0.781 -0.363
7 CD2 C C23 N Y N 0 1.411 -0.447 -0.964
8 CE2 C C22 N Y N 0 2.542 -1.183 -0.662
9 CZ C C5 N Y N 0 3.466 -0.692 0.241
10 CE1 C C4 N Y N 0 3.26 0.536 0.841
11 CD1 C C6 N Y N 0 2.133 1.275 0.535
12 N N N10 N N N 0 -2.353 1.992 -0.046
13 O1 O O1 N N Y 0 -0.249 -1.428 0.591
14 H3 H H1 N N N 0 -3.049 -1.868 0.998
15 HA H H2 N N N 0 -0.84 1.425 1.296
16 HB3 H H3 N N N 0 -0.338 1.368 -1.714
17 HB2 H H4 N N N 0 0.196 2.646 -0.596
18 HD2 H H5 N N N 0 0.689 -0.831 -1.669
19 HE2 H H6 N N N 0 2.702 -2.143 -1.131
20 HG H H7 N N N 0 4.347 -1.27 0.48
21 HE1 H H8 N N N 0 3.983 0.92 1.547
22 HD1 H H9 N N N 0 1.972 2.234 1.004
23 H H H10 N N N 0 -2.663 1.809 -0.989
24 H1 H H14 N N Y 0 0.009 -1.273 1.51
25 H2 H H11 N N Y 0 -3.091 1.81 0.618



XPH : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CZ CE1 C C doub 1.38 N Y
2 CZ CE2 C C sing 1.38 N Y
3 CE1 CD1 C C sing 1.38 N Y
4 CE2 CD2 C C doub 1.38 N Y
5 CD1 CG C C doub 1.38 N Y
6 CD2 CG C C sing 1.38 N Y
7 CG CB C C sing 1.51 N N
8 CB CA C C sing 1.53 N N
9 CA N C N sing 1.47 N N
10 CA P C P sing 1.82 N N
11 P O2 P O doub 1.48 N N
12 P O3 P O sing 1.61 N N
13 P O1 P O sing 1.61 N N
14 O3 H3 O H sing 0.97 N N
15 CA HA C H sing 1.09 N N
16 CB HB3 C H sing 1.09 N N
17 CB HB2 C H sing 1.09 N N
18 CD2 HD2 C H sing 1.08 N N
19 CE2 HE2 C H sing 1.08 N N
20 CZ HG C H sing 1.08 N N
21 CE1 HE1 C H sing 1.08 N N
22 CD1 HD1 C H sing 1.08 N N
23 N H N H sing 1.01 N N
24 O1 H1 O H sing 0.97 N N
25 N H2 N H sing 1.01 N N



XPH : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct