Chemical Components in the PDB

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E95 : Summary

Code

E95

One-letter code

X

Molecule name

7-Methyl-L-Tryptophan

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-3-(7-methyl-1~{H}-indol-3-yl)propanoic acid

Formula

C12 H14 N2 O2

Formal charge

0

Molecular weight

218.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc2c(C[CH](N)C(O)=O)c[nH]c12
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc2c1[nH]cc2CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 Cc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc2c1[nH]cc2C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C12H14N2O2/c1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1

IUPAC InChI key

KBOZNJNHBBROHM-JTQLQIEISA-N
E95

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-06

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



E95 : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N Y N 0 2.313 -2.151 -0.344
2 N01 N N01 N Y N 0 1.764 1.917 0.097
3 C02 C C02 N Y N 0 0.428 2.028 -0.176
4 C03 C C03 N Y N 0 -0.084 0.819 -0.453
5 C04 C C04 N Y N 0 1.013 -0.146 -0.349
6 C05 C C05 N Y N 0 2.154 0.6 0.0
7 C06 C C06 N Y N 0 3.369 -0.055 0.173
8 C07 C C07 N N N 0 4.602 0.727 0.546
9 C08 C C08 N Y N 0 3.442 -1.419 0.001
10 C09 C C09 N Y N 0 1.11 -1.528 -0.518
11 C11 C C11 N N N 0 -1.517 0.512 -0.805
12 CA C C12 S N N 0 -2.274 0.095 0.458
13 N N N13 N N N 0 -1.72 -1.167 0.967
14 C C C14 N N N 0 -3.733 -0.093 0.13
15 O O O15 N N N 0 -4.174 -1.204 -0.049
16 OXT O OXT N N N 0 -4.543 0.973 0.037
17 H1 H H1 N N N 0 2.388 -3.22 -0.479
18 H16 H H2 N N N 0 2.35 2.656 0.325
19 H3 H H3 N N N 0 -0.131 2.952 -0.169
20 H4 H H4 N N N 0 4.685 0.779 1.632
21 H5 H H5 N N N 0 5.484 0.232 0.138
22 H6 H H6 N N N 0 4.531 1.735 0.139
23 H7 H H7 N N N 0 4.386 -1.926 0.136
24 H8 H H8 N N N 0 0.236 -2.104 -0.786
25 H9 H H9 N N N 0 -1.985 1.399 -1.232
26 H10 H H10 N N N 0 -1.547 -0.301 -1.531
27 HA H H11 N N N 0 -2.17 0.87 1.217
28 H2 H H12 N N N 0 -2.16 -1.43 1.836
29 H H H13 N N N 0 -1.805 -1.902 0.281
30 HXT H H15 N N N 0 -5.471 0.802 -0.176



E95 : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.21 N N
2 N CA N C sing 1.47 N N
3 C10 C09 C C doub 1.37 N Y
4 C10 C08 C C sing 1.39 N Y
5 C CA C C sing 1.51 N N
6 C OXT C O sing 1.34 N N
7 CA C11 C C sing 1.53 N N
8 C09 C04 C C sing 1.4 N Y
9 C08 C06 C C doub 1.38 N Y
10 C04 C03 C C sing 1.46 N Y
11 C04 C05 C C doub 1.41 N Y
12 C11 C03 C C sing 1.51 N N
13 C06 C05 C C sing 1.39 N Y
14 C06 C07 C C sing 1.51 N N
15 C03 C02 C C doub 1.34 N Y
16 C05 N01 C N sing 1.38 N Y
17 C02 N01 C N sing 1.37 N Y
18 C10 H1 C H sing 1.08 N N
19 N01 H16 N H sing 0.97 N N
20 C02 H3 C H sing 1.08 N N
21 C07 H4 C H sing 1.09 N N
22 C07 H5 C H sing 1.09 N N
23 C07 H6 C H sing 1.09 N N
24 C08 H7 C H sing 1.08 N N
25 C09 H8 C H sing 1.08 N N
26 C11 H9 C H sing 1.09 N N
27 C11 H10 C H sing 1.09 N N
28 CA HA C H sing 1.09 N N
29 N H2 N H sing 1.01 N N
30 N H N H sing 1.01 N N
31 OXT HXT O H sing 0.97 N N



E95 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E95 6fwa Open in New Window Bound ligand 2 1