Chemical Components in the PDB

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SGX : Summary

Code

SGX

One-letter code

X

Molecule name

O-[(S)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE

Systematic names

ProgramVersionName
ACDLabs 10.04 O-[(S)-amino(methoxy)phosphoryl]-L-serine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(amino-methoxy-phosphoryl)oxy-propanoic acid

Formula

C4 H11 N2 O5 P

Formal charge

0

Molecular weight

198.114 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OC)(OCC(N)C(=O)O)N
SMILES CACTVS 3.341 CO[P](N)(=O)OC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 COP(=O)(N)OCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 CO[P@](N)(=O)OC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COP(=O)(N)OC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C4H11N2O5P/c1-10-12(6,9)11-2-3(5)4(7)8/h3H,2,5H2,1H3,(H2,6,9)(H,7,8)/t3-,12-/m0/s1

IUPAC InChI key

SQHZWLBEEDRWJP-CMEQDNRLSA-N
SGX

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



SGX : Atoms of Molecule

Total Number of Atoms: 23
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 -3.152 -1.82 3.491
2 CA C CA S N N 0 -2.66 -0.569 2.968
3 C C C N N N 0 -2.112 0.224 4.136
4 O O O N N N 0 -2.584 0.232 5.266
5 CB C CB N N N 0 -3.755 0.213 2.258
6 OG O OG N N N 0 -3.227 1.447 1.803
7 O1 O O1 N N N 0 -4.888 1.837 -0.175
8 P2 P P2 N N N 0 -4.207 2.468 1.009
9 N3 N N3 N N N 0 -3.252 3.812 0.625
10 O2 O O2 N N N 0 -5.255 2.949 2.151
11 C1 C C1 N N N 0 -4.776 3.445 3.39
12 OXT O OXT N N N 0 -1.044 0.984 3.778
13 H H H N N N 0 -3.839 -2.331 2.965
14 HA1 H 1HA N N N 0 -4.585 0.434 2.939
15 HB2 H 2HB N N N 0 -4.151 -0.338 1.398
16 H3N1 H 1H3N N N N 0 -3.678 4.65 0.257
17 H3N2 H 2H3N N N N 0 -2.254 3.786 0.778
18 H1C1 H 1H1C N N N 0 -4.868 4.533 3.407
19 H1C2 H 2H1C N N N 0 -3.73 3.154 3.52
20 H1C3 H 3H1C N N N 0 -5.374 3.018 4.199
21 HA H HA N N N 0 -0.671 1.544 4.491
22 H1 H H1 N N N 0 -1.847 -0.84 2.286
23 H2 H H2 N N N 0 -2.96 -2.056 4.45



SGX : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CA H1 C H sing 1.1 N N
2 N H2 N H sing 1.01 N N
3 N CA N C sing 1.44 N N
4 CA C C C sing 1.51 N N
5 C O C O doub 1.22 N N
6 CA CB C C sing 1.52 N N
7 CB OG C O sing 1.42 N N
8 OG P2 O P sing 1.62 N N
9 O1 P2 O P doub 1.5 N N
10 P2 N3 P N sing 1.69 N N
11 P2 O2 P O sing 1.62 N N
12 O2 C1 O C sing 1.42 N N
13 C OXT C O sing 1.36 N N
14 N H N H sing 1.0 N N
15 CB HA1 C H sing 1.1 N N
16 CB HB2 C H sing 1.1 N N
17 N3 H3N1 N H sing 1.01 N N
18 N3 H3N2 N H sing 1.01 N N
19 C1 H1C1 C H sing 1.09 N N
20 C1 H1C2 C H sing 1.09 N N
21 C1 H1C3 C H sing 1.09 N N
22 OXT HA O H sing 0.98 N N



SGX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SGX 2jge Open in New Window Polymer component 0 1