ISDA: 1MU0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PHK

IUPAC Name: (2R,3S)-3-AMINO-1-CHLORO-4-PHENYL-BUTAN-2-OL

Formal Charge: 0

Type: NON-POLYMER

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 H14 Cl N O

Molecular weight: 199.677

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 13

Systematic name

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

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@@H](O)CCl
SMILES	CACTVS	3.341	N[CH](Cc1ccccc1)[CH](O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@H]([C@H](CCl)O)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC(C(CCl)O)N
InChI	InChI	1.03	InChI=1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/t9-,10-/m0/s1
InChIKey	InChI	1.03	YXWOYBQZWSLSMU-UWVGGRQHSA-N

Chemical Database Mapping