ISDA: 5QBC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D74

IUPAC Name: (1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2CCCC2)cc1

InChI: InChI=1S/C11H14/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7,11H,4-5,8-9H2

InChI Key: VDIHFNQRHGYISG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H17 N O2

Molecular weight: 207.269

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol
OpenEye OEToolkits	2.0.6	(1~{R},2~{S},3~{R},4~{R})-3-azanyl-4-(3-methylphenyl)cyclopentane-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(C1C(C(C(C1)O)O)N)cc(cc2)C
InChI	InChI	1.03	InChI=1S/C12H17NO2/c1-7-3-2-4-8(5-7)9-6-10(14)12(15)11(9)13/h2-5,9-12,14-15H,6,13H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKey	InChI	1.03	XKVIKQNAZKXWES-DDHJBXDOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(c1)[C@H]2C[C@@H](O)[C@@H](O)[C@@H]2N
SMILES	CACTVS	3.385	Cc1cccc(c1)[CH]2C[CH](O)[CH](O)[CH]2N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cccc(c1)[C@H]2C[C@H]([C@H]([C@@H]2N)O)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1)C2CC(C(C2N)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	96517325
ZINC	ZINC000078931317