ISDA: 4OBV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 2SU

IUPAC Name: alpha-(fluoromethyl)-D-tryptophan

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]ccc2c1

InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChI Key: SIKJAQJRHWYJAI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H13 F N2 O2

Molecular weight: 236.242

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	alpha-(fluoromethyl)-D-tryptophan
OpenEye OEToolkits	1.7.6	(2R)-2-azanyl-2-(fluoranylmethyl)-3-(1H-indol-3-yl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)(CF)Cc2c1ccccc1nc2
InChI	InChI	1.03	InChI=1S/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/t12-/m0/s1
InChIKey	InChI	1.03	BZEQVHKJCVLJMC-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@](CF)(Cc1c[nH]c2ccccc12)C(O)=O
SMILES	CACTVS	3.385	N[C](CF)(Cc1c[nH]c2ccccc12)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)C[C@](CF)(C(=O)O)N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)CC(CF)(C(=O)O)N

Chemical Database Mapping

Database	Reference ID
PubChem	10399204