ISDA: 9P0B

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EQD

IUPAC Name: (2~{R},3~{R})-2-(cyclohexylmethyl)-3-pyridin-3-yl-cyclopropane-1,1-dicarboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncc([C@@H]2C[C@@H]2CC2CCCCC2)c1

InChI: InChI=1S/C15H21N/c1-2-5-12(6-3-1)9-14-10-15(14)13-7-4-8-16-11-13/h4,7-8,11-12,14-15H,1-3,5-6,9-10H2/t14-,15-/m0/s1

InChI Key: JGUFHPXETDIMJW-GJZGRUSLSA-N

Physiochemical Descriptor:

Formula: C17 H21 N O4

Molecular weight: 303.353

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{R})-2-(cyclohexylmethyl)-3-pyridin-3-yl-cyclopropane-1,1-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H21NO4/c19-15(20)17(16(21)22)13(9-11-5-2-1-3-6-11)14(17)12-7-4-8-18-10-12/h4,7-8,10-11,13-14H,1-3,5-6,9H2,(H,19,20)(H,21,22)/t13-,14+/m1/s1
InChIKey	InChI	1.06	DRWFLFNIRQQHPP-KGLIPLIRSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1([C@H](CC2CCCCC2)[C@@H]1c3cccnc3)C(O)=O
SMILES	CACTVS	3.385	OC(=O)C1([CH](CC2CCCCC2)[CH]1c3cccnc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cnc1)[C@H]2[C@H](C2(C(=O)O)C(=O)O)CC3CCCCC3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cnc1)C2C(C2(C(=O)O)C(=O)O)CC3CCCCC3