Ketcher 11061917352D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    3.8675   -6.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -6.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -6.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -7.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -8.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -8.9153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -8.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -7.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -7.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563   -7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -7.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   -7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543   -7.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205   -7.2129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543   -8.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2865   -5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525   -6.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205   -6.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5545   -5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885   -6.2129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2865   -4.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  9  2  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  5  9  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15 13  2  0     0  0
 16 21  2  0     0  0
 17 16  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 18 14  1  1     0  0
M  END
> <ID>
CHEBI:145322

> <NAME>
N-[4-(indol-3-yl)butanoyl]-L-cysteine

> <DEFINITION>
An N-acyl-L-α-amino acid resulting from the formal condensation of the carboxy group of 4-(indol-3-yl)butanoic acid with the amino group of L-cysteine.

> <STAR>
3

> <IUPAC_NAME>
N-[4-(1H-indol-3-yl)butanoyl]-L-cysteine

> <FORMULA>
C15H18N2O3S

> <MASS>
306.380

> <MONOISOTOPIC_MASS>
306.10381

> <CHARGE>
0

> <SMILES>
C=1C=CC=C2NC=C(C12)CCCC(N[C@H](C(=O)O)CS)=O

> <INCHI>
InChI=1S/C15H18N2O3S/c18-14(17-13(9-21)15(19)20)7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,16,21H,3-4,7,9H2,(H,17,18)(H,19,20)/t13-/m0/s1

> <INCHIKEY>
LXMVSQPUILWDOQ-ZDUSSCGKSA-N

> <PUBMED_CITATION>
29462792

$$$$