ISDA: 3T4V

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MD3

IUPAC Name: N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine

Formal Charge: 0

Type: L-peptide linking

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ccccc2c1

InChI: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

InChI Key: UFWIBTONFRDIAS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 N O5 S

Molecular weight: 333.359

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine
OpenEye OEToolkits	1.7.2	(2R)-2-(carboxycarbonylamino)-3-(naphthalen-2-ylmethylsulfanyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(=O)NC(C(=O)O)CSCc2ccc1c(cccc1)c2
InChI	InChI	1.03	InChI=1S/C16H15NO5S/c18-14(16(21)22)17-13(15(19)20)9-23-8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1
InChIKey	InChI	1.03	TUTBXYUXRIILSH-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)[C@H](CSCc1ccc2ccccc2c1)NC(=O)C(O)=O
SMILES	CACTVS	3.370	OC(=O)[CH](CSCc1ccc2ccccc2c1)NC(=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc2cc(ccc2c1)CSC[C@@H](C(=O)O)NC(=O)C(=O)O
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2cc(ccc2c1)CSCC(C(=O)O)NC(=O)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	56684141
ZINC	ZINC000084669901