ISDA: 4AV5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FYZ

IUPAC Name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(#Cc1ccc(-c2ccccc2)cc1)CO[C@@H]1CCCCO1

InChI: InChI=1S/C20H20O2/c1-2-8-18(9-3-1)19-13-11-17(12-14-19)7-6-16-22-20-10-4-5-15-21-20/h1-3,8-9,11-14,20H,4-5,10,15-16H2/t20-/m1/s1

InChI Key: OASYQJHPARARAF-HXUWFJFHSA-N

Physiochemical Descriptor:

Formula: C21 H22 O6

Molecular weight: 370.396

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-(biphenyl-4-yl)prop-2-yn-1-yl alpha-D-mannopyranoside
OpenEye OEToolkits	1.9.2	(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(#Cc2ccc(c1ccccc1)cc2)COC3OC(C(O)C(O)C3O)CO
InChI	InChI	1.03	InChI=1S/C21H22O6/c22-13-17-18(23)19(24)20(25)21(27-17)26-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11,17-25H,12-13H2/t17-,18-,19+,20+,21+/m1/s1
InChIKey	InChI	1.03	UEPMXFZVTJIHES-MJCUULBUSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1O[C@H](OCC#Cc2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.385	OC[CH]1O[CH](OCC#Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2ccc(cc2)C#CCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2ccc(cc2)C#CCOC3C(C(C(C(O3)CO)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	57339137
ZINC	ZINC000098208911