Chemical Components in the PDB

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1OU : Summary

Code

1OU

One-letter code

X

Molecule name

[(R)-amino(4-carbamimidamidophenyl)methyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(R)-amino(4-carbamimidamidophenyl)methyl]phosphonic acid
OpenEye OEToolkits 1.7.6 [(R)-azanyl-(4-carbamimidamidophenyl)methyl]phosphonic acid

Formula

C8 H13 N4 O3 P

Formal charge

0

Molecular weight

244.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(c1ccc(NC(=[N@H])N)cc1)N
SMILES CACTVS 3.370 N[CH](c1ccc(NC(N)=N)cc1)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(N)P(=O)(O)O)NC(=N)N
Canonical SMILES CACTVS 3.370 N[C@@H](c1ccc(NC(N)=N)cc1)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/N)\Nc1ccc(cc1)[C@H](N)P(=O)(O)O

IUPAC InChI

InChI=1S/C8H13N4O3P/c9-7(16(13,14)15)5-1-3-6(4-2-5)12-8(10)11/h1-4,7H,9H2,(H4,10,11,12)(H2,13,14,15)/t7-/m1/s1

IUPAC InChI key

BSLYPYFABFFNHY-SSDOTTSWSA-N
1OU

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-15

Last modified at

2013-06-07

Status

Released

Obsoleted

Not Assigned



1OU : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 2.809 0.348 -1.544
2 P P P N N N 0 3.003 -0.384 -0.272
3 O2 O O2 N N N 0 2.627 -1.936 -0.483
4 O3 O O3 N N N 0 4.541 -0.263 0.188
5 C6 C C6 R N N 0 1.926 0.333 1.012
6 N4 N N4 N N N 0 2.347 1.712 1.29
7 C5 C C5 N Y N 0 0.499 0.331 0.529
8 C7 C C7 N Y N 0 -0.344 -0.711 0.871
9 C8 C C8 N Y N 0 -1.653 -0.716 0.431
10 C2 C C2 N Y N 0 -2.122 0.327 -0.357
11 C3 C C3 N Y N 0 -1.274 1.372 -0.698
12 C4 C C4 N Y N 0 0.032 1.374 -0.25
13 N3 N N3 N N N 0 -3.447 0.325 -0.805
14 C1 C C1 N N N 0 -4.439 -0.22 -0.021
15 N1 N N1 N N N 0 -4.163 -0.635 1.184
16 N2 N N2 N N N 0 -5.72 -0.326 -0.508
17 H1 H H1 N N N 0 2.731 -2.477 0.311
18 H2 H H2 N N N 0 5.172 -0.625 -0.449
19 H3 H H3 N N N 0 2.003 -0.261 1.923
20 H4 H H4 N N N 0 2.286 2.283 0.46
21 H5 H H5 N N N 0 1.808 2.111 2.044
22 H7 H H7 N N N 0 0.022 -1.522 1.483
23 H8 H H8 N N N 0 -2.31 -1.53 0.697
24 H9 H H9 N N N 0 -1.636 2.185 -1.311
25 H10 H H10 N N N 0 0.691 2.189 -0.511
26 H11 H H11 N N N 0 -3.668 0.708 -1.669
27 H12 H H12 N N N 0 -4.861 -1.019 1.736
28 H13 H H13 N N N 0 -5.926 -0.018 -1.404
29 H14 H H14 N N N 0 -6.419 -0.711 0.045



1OU : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 P O P doub 1.48 N N
2 O2 P O P sing 1.61 N N
3 P C6 P C sing 1.82 N N
4 P O3 P O sing 1.61 N N
5 N4 C6 N C sing 1.47 N N
6 C6 C5 C C sing 1.51 N N
7 C5 C7 C C doub 1.38 N Y
8 C5 C4 C C sing 1.38 N Y
9 C7 C8 C C sing 1.38 N Y
10 C4 C3 C C doub 1.38 N Y
11 C8 C2 C C doub 1.39 N Y
12 C3 C2 C C sing 1.39 N Y
13 C2 N3 C N sing 1.4 N N
14 N1 C1 N C doub 1.3 N N
15 N3 C1 N C sing 1.38 N N
16 C1 N2 C N sing 1.37 N N
17 O2 H1 O H sing 0.97 N N
18 O3 H2 O H sing 0.97 N N
19 C6 H3 C H sing 1.09 N N
20 N4 H4 N H sing 1.01 N N
21 N4 H5 N H sing 1.01 N N
22 C7 H7 C H sing 1.08 N N
23 C8 H8 C H sing 1.08 N N
24 C3 H9 C H sing 1.08 N N
25 C4 H10 C H sing 1.08 N N
26 N3 H11 N H sing 0.97 N N
27 N1 H12 N H sing 0.97 N N
28 N2 H13 N H sing 0.97 N N
29 N2 H14 N H sing 0.97 N N



1OU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1OU 4k5n Open in New Window Bound ligand 1 1