Chemical Components in the PDB

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PAO : Summary

Code

PAO

One-letter code

X

Molecule name

N-(PHOSPHONOACETYL)-L-ORNITHINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~5~-(phosphonoacetyl)-L-ornithine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-5-(2-phosphonoethanoylamino)pentanoic acid

Formula

C7 H15 N2 O6 P

Formal charge

0

Molecular weight

254.178 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCCC(C(=O)O)N)CP(=O)(O)O
SMILES CACTVS 3.341 N[CH](CCCNC(=O)C[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(C(=O)O)N)CNC(=O)CP(=O)(O)O
Canonical SMILES CACTVS 3.341 N[C@@H](CCCNC(=O)C[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C[C@@H](C(=O)O)N)CNC(=O)CP(=O)(O)O

IUPAC InChI

InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1

IUPAC InChI key

FCIHAQFHXJOLIF-YFKPBYRVSA-N
PAO

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



PAO : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 -0.436 1.746 4.19
2 CA C CA S N N 0 -0.626 0.295 4.061
3 CB C CB N N N 0 0.278 -0.241 2.95
4 CG C CG N N N 0 -0.08 0.439 1.628
5 CD C CD N N N 0 0.824 -0.097 0.517
6 NE N NE N N N 0 0.481 0.554 -0.749
7 C C C N N N 0 -0.273 -0.374 5.364
8 O O O N N N 0 0.562 0.112 6.087
9 OXT O OXT N N N 0 -0.888 -1.513 5.721
10 C1 C C1 N N N 0 1.152 0.236 -1.874
11 O1 O O1 N N N 0 2.039 -0.588 -1.838
12 C1P C C1P N N N 0 0.799 0.907 -3.177
13 P P P N N N 0 -0.484 -0.064 -4.032
14 O1P O O1P N N N 0 -1.69 -0.148 -3.177
15 O2P O O2P N N N 0 -0.861 0.651 -5.423
16 O3P O O3P N N N 0 0.07 -1.547 -4.324
17 HN1 H 1HN N N N 0 -0.582 2.14 3.273
18 HN2 H 2HN N N N 0 0.536 1.892 4.417
19 HA H HA N N N 0 -1.667 0.086 3.815
20 HB1 H 1HB N N N 0 1.319 -0.031 3.196
21 HB2 H 2HB N N N 0 0.136 -1.317 2.855
22 HG1 H 1HG N N N 0 -1.121 0.23 1.382
23 HG2 H 2HG N N N 0 0.061 1.516 1.723
24 HD1 H 1HD N N N 0 1.865 0.112 0.763
25 HD2 H 2HD N N N 0 0.683 -1.173 0.421
26 HNE H HNE N N N 0 -0.228 1.215 -0.778
27 HXT H HXT N N N 0 -0.662 -1.943 6.557
28 HP1 H 1HP N N N 0 0.423 1.911 -2.979
29 HP2 H 2HP N N N 0 1.687 0.969 -3.806
30 HOP2 H 2HOP N N N 0 -1.542 0.107 -5.843
31 HOP3 H 3HOP N N N 0 0.853 -1.447 -4.882



PAO : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.47 N N
2 N HN1 N H sing 1.01 N N
3 N HN2 N H sing 1.01 N N
4 CA CB C C sing 1.53 N N
5 CA C C C sing 1.51 N N
6 CA HA C H sing 1.09 N N
7 CB CG C C sing 1.53 N N
8 CB HB1 C H sing 1.09 N N
9 CB HB2 C H sing 1.09 N N
10 CG CD C C sing 1.53 N N
11 CG HG1 C H sing 1.09 N N
12 CG HG2 C H sing 1.09 N N
13 CD NE C N sing 1.46 N N
14 CD HD1 C H sing 1.09 N N
15 CD HD2 C H sing 1.09 N N
16 NE C1 N C sing 1.35 N N
17 NE HNE N H sing 0.97 N N
18 C O C O doub 1.21 N N
19 C OXT C O sing 1.34 N N
20 OXT HXT O H sing 0.97 N N
21 C1 O1 C O doub 1.21 N N
22 C1 C1P C C sing 1.51 N N
23 C1P P C P sing 1.82 N N
24 C1P HP1 C H sing 1.09 N N
25 C1P HP2 C H sing 1.09 N N
26 P O1P P O doub 1.48 N N
27 P O2P P O sing 1.61 N N
28 P O3P P O sing 1.61 N N
29 O2P HOP2 O H sing 0.97 N N
30 O3P HOP3 O H sing 0.97 N N



PAO : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
PAO 1oth Open in New Window Bound ligand 1 1
PAO 2otc Open in New Window Bound ligand 9 1
PAO 4a8p Open in New Window Bound ligand 6 1
PAO 4a8t Open in New Window Bound ligand 1 1
PAO 4am8 Open in New Window Bound ligand 6 1