ISDA: 4U5O

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 3D5

IUPAC Name: N~2~-[4-(pyridin-3-yl)benzyl]-D-lysinamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cccnc2)cc1

InChI: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H

InChI Key: HJKGBRPNSJADMB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H24 N4 O

Molecular weight: 312.409

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~2~-[4-(pyridin-3-yl)benzyl]-D-lysinamide
OpenEye OEToolkits	1.9.2	(2R)-6-azanyl-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)C(NCc2ccc(c1cccnc1)cc2)CCCCN
InChI	InChI	1.03	InChI=1S/C18H24N4O/c19-10-2-1-5-17(18(20)23)22-12-14-6-8-15(9-7-14)16-4-3-11-21-13-16/h3-4,6-9,11,13,17,22H,1-2,5,10,12,19H2,(H2,20,23)/t17-/m1/s1
InChIKey	InChI	1.03	KSWNFCZKQDWGEE-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCCC[C@@H](NCc1ccc(cc1)c2cccnc2)C(N)=O
SMILES	CACTVS	3.385	NCCCC[CH](NCc1ccc(cc1)c2cccnc2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cnc1)c2ccc(cc2)CN[C@H](CCCCN)C(=O)N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cnc1)c2ccc(cc2)CNC(CCCCN)C(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	91754954
ZINC	ZINC000230470932