ISDA: 1XQX

PCS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PCS

IUPAC Name: PHENYLALANYLMETHYLCHLORIDE

Formal Charge: 0

Type: L-PEPTIDE LINKING

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H12 Cl N O

Molecular weight: 197.661

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(3S)-3-amino-1-chloro-4-phenylbutan-2-one
OpenEye OEToolkits	1.5.0	(3S)-3-amino-1-chloro-4-phenyl-butan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	ClCC(=O)C(N)Cc1ccccc1
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](Cc1ccccc1)C(=O)CCl
SMILES	CACTVS	3.341	N[CH](Cc1ccccc1)C(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@H](C(=O)CCl)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC(C(=O)CCl)N
InChI	InChI	1.03	InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1
InChIKey	InChI	1.03	CNNSBPMDYXZFTQ-VIFPVBQESA-N

Chemical Database Mapping

Database	Reference ID
DrugBank	DB08374
PubChem	4369560
SureChEMBL	995791