ISDA: 2C4J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GSO

IUPAC Name: L-GAMMA-GLUTAMYL-S-[(2S)-2-HYDROXY-2-PHENYLETHYL]-L-CYSTEINYLGLYCINE

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: C18 H25 N3 O7 S

Molecular weight: 427.472

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 6

Rotatable Bonds: 15

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	L-gamma-glutamyl-S-[(2S)-2-hydroxy-2-phenylethyl]-L-cysteinylglycine
OpenEye OEToolkits	1.5.0	(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2-hydroxy-2-phenyl-ethyl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCC(O)c1ccccc1
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CCC(=O)N[C@@H](CSC[C@@H](O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
SMILES	CACTVS	3.341	N[CH](CCC(=O)N[CH](CSC[CH](O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)[C@@H](CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
InChI	InChI	1.03	InChI=1S/C18H25N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)9-29-10-14(22)11-4-2-1-3-5-11/h1-5,12-14,22H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,14+/m0/s1
InChIKey	InChI	1.03	SZOWFFWYTHGUAW-MELADBBJSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	5288475