Chemical Components in the PDB

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ZAE : Summary

Code

ZAE

One-letter code

X

Molecule name

N-methyl-D-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-methyl-D-phenylalanine
OpenEye OEToolkits 1.5.0 (2R)-2-methylamino-3-phenyl-propanoic acid

Formula

C10 H13 N O2

Formal charge

0

Molecular weight

179.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC)Cc1ccccc1
SMILES CACTVS 3.341 CN[CH](Cc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CNC(Cc1ccccc1)C(=O)O
Canonical SMILES CACTVS 3.341 CN[C@H](Cc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN[C@H](Cc1ccccc1)C(=O)O

IUPAC InChI

InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1

IUPAC InChI key

SCIFESDRCALIIM-SECBINFHSA-N

Is part of

MIN , 1Z0 , MDL
ZAE

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



ZAE : Atoms of Molecule

Total Number of Atoms: 26
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 1.052 1.411 0.075
2 CA C CA R N N 0 1.194 -0.023 -0.209
3 C C C N N N 0 2.619 -0.446 0.041
4 O O O N N N 0 3.432 0.364 0.418
5 OXT O OXT N N N 0 2.985 -1.723 -0.154
6 CB C CB N N N 0 0.259 -0.819 0.703
7 CG C CG N Y N 0 -1.172 -0.486 0.367
8 CD1 C CD1 N Y N 0 -1.849 -1.225 -0.585
9 CD2 C CD2 N Y N 0 -1.811 0.554 1.016
10 CE1 C CE1 N Y N 0 -3.161 -0.92 -0.893
11 CE2 C CE2 N Y N 0 -3.123 0.859 0.708
12 CZ C CZ N Y N 0 -3.798 0.124 -0.248
13 C10 C C10 N N N 0 1.431 2.219 -1.092
14 H H H N N N 0 0.114 1.628 0.376
15 HA H HA N N Y 0 0.937 -0.215 -1.251
16 HXT H HXT N N N 0 3.909 -1.946 0.02
17 HB2 H HB2 N N N 0 0.428 -1.886 0.555
18 HB3 H HB3 N N N 0 0.458 -0.56 1.743
19 HD1 H HD1 N N N 0 -1.352 -2.041 -1.089
20 HD2 H HD2 N N N 0 -1.284 1.129 1.764
21 HE1 H HE1 N N N 0 -3.69 -1.497 -1.638
22 HE2 H HE2 N N N 0 -3.622 1.672 1.215
23 HZ H HZ N N N 0 -4.823 0.363 -0.489
24 H11 H H11 N N N 0 2.469 2.016 -1.354
25 H12 H H12 N N N 0 0.788 1.964 -1.935
26 H13 H H13 N N N 0 1.316 3.276 -0.855



ZAE : Chemical Bonds

Total Number of Bonds: 26
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 C10 N C sing 1.47 N N
3 N H N H sing 1.01 N N
4 CA C C C sing 1.51 N N
5 CA CB C C sing 1.53 N N
6 CA HA C H sing 1.09 N N
7 C O C O doub 1.21 N N
8 C OXT C O sing 1.34 N N
9 OXT HXT O H sing 0.97 N N
10 CB CG C C sing 1.51 N N
11 CB HB2 C H sing 1.09 N N
12 CB HB3 C H sing 1.09 N N
13 CG CD1 C C doub 1.38 N Y
14 CG CD2 C C sing 1.38 N Y
15 CD1 CE1 C C sing 1.38 N Y
16 CD1 HD1 C H sing 1.08 N N
17 CD2 CE2 C C doub 1.38 N Y
18 CD2 HD2 C H sing 1.08 N N
19 CE1 CZ C C doub 1.38 N Y
20 CE1 HE1 C H sing 1.08 N N
21 CE2 CZ C C sing 1.38 N Y
22 CE2 HE2 C H sing 1.08 N N
23 CZ HZ C H sing 1.08 N N
24 C10 H11 C H sing 1.09 N N
25 C10 H12 C H sing 1.09 N N
26 C10 H13 C H sing 1.09 N N



ZAE : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
ZAE 3uqp Open in New Window Polymer component 1 1
ZAE 3uqr Open in New Window Polymer component 3 1
ZAE 4dv9 Open in New Window Polymer component 1 1
ZAE 4dvf Open in New Window Polymer component 2 1
ZAE 4fgx Open in New Window Polymer component 1 1
ZAE 1tom Open in New Window Sub-component 1 1
ZAE 1doj Open in New Window Sub-component 1 1
ZAE 1ad8 Open in New Window Sub-component 1 1