Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

1OV : Summary

Code

1OV

One-letter code

X

Molecule name

[(1R)-1-amino-4-carbamimidamidobutyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1R)-1-amino-4-carbamimidamidobutyl]phosphonic acid
OpenEye OEToolkits 1.7.6 [(1R)-1-azanyl-4-carbamimidamido-butyl]phosphonic acid

Formula

C5 H15 N4 O3 P

Formal charge

0

Molecular weight

210.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(N)CCCNC(=[N@H])N
SMILES CACTVS 3.370 N[CH](CCCNC(N)=N)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CC(N)P(=O)(O)O)CNC(=N)N
Canonical SMILES CACTVS 3.370 N[C@@H](CCCNC(N)=N)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/N)\NCCC[C@H](N)P(=O)(O)O

IUPAC InChI

InChI=1S/C5H15N4O3P/c6-4(13(10,11)12)2-1-3-9-5(7)8/h4H,1-3,6H2,(H4,7,8,9)(H2,10,11,12)/t4-/m1/s1

IUPAC InChI key

MMEPWCMDQUSOLC-SCSAIBSYSA-N
1OV

wwPDB Information

Atom count

28 (13 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



1OV : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 4.569 0.899 0.705
2 C1 C C1 N N N 0 4.183 -0.156 0.042
3 N2 N N2 N N N 0 5.096 -1.126 -0.296
4 N3 N N3 N N N 0 2.864 -0.297 -0.318
5 C2 C C2 N N N 0 1.891 0.738 0.043
6 C3 C C3 N N N 0 0.507 0.339 -0.473
7 C4 C C4 N N N 0 -0.508 1.419 -0.096
8 C5 C C5 R N N 0 -1.893 1.02 -0.612
9 N4 N N4 N N N 0 -2.868 2.057 -0.25
10 P P P N N N 0 -2.386 -0.567 0.138
11 O1 O O1 N N N 0 -2.315 -0.459 1.612
12 O3 O O3 N N N 0 -3.894 -0.921 -0.301
13 O2 O O2 N N N 0 -1.393 -1.73 -0.364
14 H1 H H1 N N N 0 5.499 0.998 0.959
15 H2 H H2 N N N 0 6.027 -1.027 -0.042
16 H3 H H3 N N N 0 4.809 -1.911 -0.789
17 H4 H H4 N N N 0 2.577 -1.081 -0.811
18 H5 H H5 N N N 0 1.858 0.843 1.128
19 H6 H H6 N N N 0 2.187 1.686 -0.405
20 H7 H H7 N N N 0 0.54 0.234 -1.557
21 H8 H H8 N N N 0 0.212 -0.61 -0.024
22 H9 H H9 N N N 0 -0.541 1.524 0.989
23 H10 H H10 N N N 0 -0.213 2.368 -0.544
24 H11 H H11 N N N 0 -1.86 0.915 -1.696
25 H12 H H12 N N N 0 -2.917 2.174 0.751
26 H13 H H13 N N N 0 -2.652 2.931 -0.706
27 H15 H H15 N N N 0 -4.015 -1.007 -1.257
28 H16 H H16 N N N 0 -1.597 -2.604 -0.004



1OV : Chemical Bonds

Total Number of Bonds: 27
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 O3 P O sing 1.61 N N
4 P C5 P C sing 1.82 N N
5 N4 C5 N C sing 1.47 N N
6 C5 C4 C C sing 1.53 N N
7 C4 C3 C C sing 1.53 N N
8 C3 C2 C C sing 1.53 N N
9 C2 N3 C N sing 1.47 N N
10 N3 C1 N C sing 1.37 N N
11 N1 C1 N C doub 1.3 N N
12 C1 N2 C N sing 1.37 N N
13 N1 H1 N H sing 0.97 N N
14 N2 H2 N H sing 0.97 N N
15 N2 H3 N H sing 0.97 N N
16 N3 H4 N H sing 0.97 N N
17 C2 H5 C H sing 1.09 N N
18 C2 H6 C H sing 1.09 N N
19 C3 H7 C H sing 1.09 N N
20 C3 H8 C H sing 1.09 N N
21 C4 H9 C H sing 1.09 N N
22 C4 H10 C H sing 1.09 N N
23 C5 H11 C H sing 1.09 N N
24 N4 H12 N H sing 1.01 N N
25 N4 H13 N H sing 1.01 N N
26 O3 H15 O H sing 0.97 N N
27 O2 H16 O H sing 0.97 N N



1OV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1OV 4k5m Open in New Window Bound ligand 1 1