Chemical Components in the PDB

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1SH : Summary

Code

1SH

One-letter code

X

Molecule name

2-(methylamino)ethyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(methylamino)ethyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 2-(methylamino)ethyl dihydrogen phosphate

Formula

C3 H10 N O4 P

Formal charge

0

Molecular weight

155.09 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCCNC)(O)O
SMILES CACTVS 3.370 CNCCO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CNCCOP(=O)(O)O
Canonical SMILES CACTVS 3.370 CNCCO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CNCCOP(=O)(O)O

IUPAC InChI

InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)

IUPAC InChI key

HZDCAHRLLXEQFY-UHFFFAOYSA-N
1SH

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-17

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned



1SH : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -0.868 1.037 0.208
2 C2 C C2 N N N 0 -2.305 0.82 -0.27
3 C3 C C3 N N N 0 -4.201 -0.683 -0.156
4 H1 H H1 N N N 0 1.399 -1.182 1.843
5 H10 H H10 N N N 0 -4.231 -0.74 -1.244
6 H11 H H11 N N N 0 -4.557 -1.622 0.268
7 H2 H H2 N N N 0 3.154 -1.365 -0.775
8 H3 H H3 N N N 0 -0.837 0.995 1.297
9 H4 H H4 N N N 0 -0.517 2.012 -0.128
10 H5 H H5 N N N 0 -2.929 1.647 0.068
11 H6 H H6 N N N 0 -2.322 0.772 -1.359
12 H7 H H7 N N N 0 -2.754 -0.447 1.29
13 H9 H H9 N N N 0 -4.838 0.134 0.183
14 N1 N N1 N N N 0 -2.82 -0.44 0.283
15 O1 O O1 N N N 0 2.192 1.217 -0.403
16 O2 O O2 N N N 0 -0.027 0.015 -0.332
17 O3 O O3 N N N 0 2.201 -1.257 -0.904
18 O4 O O4 N N N 0 1.791 -0.355 1.531
19 P1 P P1 N N N 0 1.554 -0.067 -0.035



1SH : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 N1 C N sing 1.4693301 N N
2 O1 P1 O P doub 1.4802445 N N
3 N1 C2 N C sing 1.4692291 N N
4 O2 P1 O P sing 1.6107433 N N
5 O2 C1 O C sing 1.4294631 N N
6 P1 O4 P O sing 1.609804 N N
7 P1 O3 P O sing 1.6093073 N N
8 C2 C1 C C sing 1.529883 N N
9 O4 H1 O H sing 0.9669214 N N
10 O3 H2 O H sing 0.96773654 N N
11 C1 H3 C H sing 1.0902504 N N
12 C1 H4 C H sing 1.0893677 N N
13 C2 H5 C H sing 1.0897472 N N
14 C2 H6 C H sing 1.0901899 N N
15 N1 H7 N H sing 1.0091848 N N
16 C3 H9 C H sing 1.0900363 N N
17 C3 H10 C H sing 1.089905 N N
18 C3 H11 C H sing 1.090061 N N



1SH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1SH 4kri Open in New Window Bound ligand 3 1