ISDA: 5QBE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D8D

IUPAC Name: 1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCC(CN2CCCC2)CC1

InChI: InChI=1S/C11H21N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h11H,1-10H2

InChI Key: ADGIWWYGVBZYMC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H24 N2 O3

Molecular weight: 268.352

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline
OpenEye OEToolkits	2.0.6	(2~{S})-1-[(1~{R})-1-cyclohexyl-2-(methylamino)-2-oxidanylidene-ethyl]pyrrolidine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C(CCCC1)C(N2C(CCC2)C(O)=O)C(=O)NC
InChI	InChI	1.03	InChI=1S/C14H24N2O3/c1-15-13(17)12(10-6-3-2-4-7-10)16-9-5-8-11(16)14(18)19/h10-12H,2-9H2,1H3,(H,15,17)(H,18,19)/t11-,12+/m0/s1
InChIKey	InChI	1.03	OCMCWMIWKWLBKH-NWDGAFQWSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(O)=O
SMILES	CACTVS	3.385	CNC(=O)[CH](C1CCCCC1)N2CCC[CH]2C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CNC(=O)C(C1CCCCC1)N2CCCC2C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	77059047
ZINC	ZINC000078931370