Chemical Components in the PDB

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E9J : Summary

Code

E9J

One-letter code

X

Molecule name

oxo{[(1S)-1-phenylethyl]amino}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 oxo{[(1S)-1-phenylethyl]amino}acetic acid
OpenEye OEToolkits 2.0.6 2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]ethanoic acid

Formula

C10 H11 N O3

Formal charge

0

Molecular weight

193.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(NC(C)c1ccccc1)=O)(O)=O
SMILES CACTVS 3.385 C[CH](NC(=O)C(O)=O)c1ccccc1
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccccc1)NC(=O)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)C(O)=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1ccccc1)NC(=O)C(=O)O

IUPAC InChI

InChI=1S/C10H11NO3/c1-7(11-9(12)10(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1

IUPAC InChI key

RVIXKSXCAWSWSX-ZETCQYMHSA-N
E9J

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-13

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned



E9J : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N N N 0 3.113 -0.669 0.145
2 C03 C C2 N N N 0 2.022 0.353 0.149
3 C05 C C3 S N N 0 -0.3 1.004 -0.198
4 C06 C C4 N N N 0 -0.296 1.759 -1.528
5 C07 C C5 N Y N 0 -1.63 0.319 -0.012
6 C08 C C6 N Y N 0 -2.593 0.889 0.798
7 C09 C C7 N Y N 0 -3.813 0.261 0.968
8 C10 C C8 N Y N 0 -4.069 -0.937 0.327
9 C11 C C9 N Y N 0 -3.105 -1.507 -0.484
10 C12 C C10 N Y N 0 -1.887 -0.876 -0.657
11 N04 N N1 N N N 0 0.769 0.002 -0.201
12 O01 O O1 N N N 0 2.871 -1.812 -0.178
13 O13 O O2 N N N 0 2.265 1.498 0.468
14 O14 O O3 N N N 0 4.364 -0.319 0.495
15 H1 H H1 N N N 0 -0.136 1.707 0.619
16 H2 H H2 N N N 0 -1.092 2.504 -1.526
17 H3 H H3 N N N 0 0.665 2.254 -1.663
18 H4 H H4 N N N 0 -0.46 1.056 -2.345
19 H5 H H5 N N N 0 -2.394 1.825 1.299
20 H6 H H6 N N N 0 -4.566 0.706 1.602
21 H7 H H7 N N N 0 -5.022 -1.428 0.461
22 H8 H H8 N N N 0 -3.305 -2.443 -0.984
23 H9 H H9 N N N 0 -1.136 -1.319 -1.294
24 H10 H H10 N N N 0 0.575 -0.914 -0.456
25 H11 H H11 N N N 0 5.035 -1.015 0.477



E9J : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O01 C02 O C doub 1.21 N N
2 O13 C03 O C doub 1.21 N N
3 C02 C03 C C sing 1.49 N N
4 C02 O14 C O sing 1.35 N N
5 C03 N04 C N sing 1.35 N N
6 N04 C05 N C sing 1.47 N N
7 C05 C06 C C sing 1.53 N N
8 C05 C07 C C sing 1.51 N N
9 C07 C08 C C doub 1.38 N Y
10 C07 C12 C C sing 1.38 N Y
11 C08 C09 C C sing 1.38 N Y
12 C12 C11 C C doub 1.38 N Y
13 C09 C10 C C doub 1.38 N Y
14 C11 C10 C C sing 1.38 N Y
15 C05 H1 C H sing 1.09 N N
16 C06 H2 C H sing 1.09 N N
17 C06 H3 C H sing 1.09 N N
18 C06 H4 C H sing 1.09 N N
19 C08 H5 C H sing 1.08 N N
20 C09 H6 C H sing 1.08 N N
21 C10 H7 C H sing 1.08 N N
22 C11 H8 C H sing 1.08 N N
23 C12 H9 C H sing 1.08 N N
24 N04 H10 N H sing 0.97 N N
25 O14 H11 O H sing 0.97 N N



E9J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E9J 6bul Open in New Window Bound ligand 2 1