ISDA: 9TF3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVC

IUPAC Name: (3S,4S)-1-(3-cyano-6-methyl-pyridin-2-yl)-4-propan-2-yl-pyrrolidine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCCC2)nc1

InChI: InChI=1S/C9H12N2/c1-2-6-10-9(5-1)11-7-3-4-8-11/h1-2,5-6H,3-4,7-8H2

InChI Key: AZYTZQYCOBXDGY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H19 N3 O2

Molecular weight: 273.330

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{S},4~{S})-1-(3-cyano-6-methyl-pyridin-2-yl)-4-propan-2-yl-pyrrolidine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H19N3O2/c1-9(2)12-7-18(8-13(12)15(19)20)14-11(6-16)5-4-10(3)17-14/h4-5,9,12-13H,7-8H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKey	InChI	1.06	HMSJFQPDVVCKLD-QWHCGFSZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@H]1CN(C[C@H]1C(O)=O)c2nc(C)ccc2C#N
SMILES	CACTVS	3.385	CC(C)[CH]1CN(C[CH]1C(O)=O)c2nc(C)ccc2C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(n1)N2C[C@H]([C@@H](C2)C(=O)O)C(C)C)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(n1)N2CC(C(C2)C(=O)O)C(C)C)C#N

Chemical Database Mapping

Database	Reference ID
PubChem	72857682
ZINC	ZINC000091440053