ISDA: 6E13

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HKS

IUPAC Name: 3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine

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: C12 H16 N2 O6 S

Molecular weight: 316.330

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 6

Rotatable Bonds: 11

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine
OpenEye OEToolkits	2.0.6	(2~{S})-2-azanyl-3-[3-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-4,5-bis(oxidanyl)phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)(C(N)Cc1cc(SCC(N)C(O)=O)c(c(c1)O)O)=O
InChI	InChI	1.03	InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7+/m0/s1
InChIKey	InChI	1.03	SXISMOAILJWTID-NKWVEPMBSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H](CSc1cc(C[C@H](N)C(O)=O)cc(O)c1O)C(O)=O
SMILES	CACTVS	3.385	N[CH](CSc1cc(C[CH](N)C(O)=O)cc(O)c1O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(cc(c(c1O)O)SC[C@H](C(=O)O)N)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.6	c1c(cc(c(c1O)O)SCC(C(=O)O)N)CC(C(=O)O)N

Chemical Database Mapping

Database	Reference ID
PubChem	14178746
ZINC	ZINC000005783976