ISDA: 9I3A

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IZG

IUPAC Name: (2S)-2-azanyl-6-[[(3R,4R)-1-[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]-2-oxidanylidene-4-sulfanyl-azetidin-3-yl]amino]-6-oxidanylidene-hexanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCN1

InChI: InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)

InChI Key: MNFORVFSTILPAW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H23 N3 O6 S

Molecular weight: 361.414

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 13

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-azanyl-6-[[(3~{R},4~{R})-1-[(2~{R})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]-2-oxidanylidene-4-sulfanyl-azetidin-3-yl]amino]-6-oxidanylidene-hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H23N3O6S/c1-6(2)10(14(22)23)17-11(19)9(12(17)24)16-8(18)5-3-4-7(15)13(20)21/h6-7,9-10,12,24H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9+,10+,12+/m0/s1
InChIKey	InChI	1.06	ZULQNEUCXVFHPS-CKIYVRPFSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@H](N1[C@H](S)[C@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O
SMILES	CACTVS	3.385	CC(C)[CH](N1[CH](S)[CH](NC(=O)CCC[CH](N)C(O)=O)C1=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@H](C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](C(=O)O)N)S
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(=O)O)N1C(C(C1=O)NC(=O)CCCC(C(=O)O)N)S

Feedback Form