ISDA: 4U58

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 3C6

IUPAC Name: N~2~-[4-(pyridin-3-yl)benzoyl]-L-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 H22 N4 O2

Molecular weight: 326.393

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~2~-[4-(pyridin-3-yl)benzoyl]-L-lysinamide
OpenEye OEToolkits	1.9.2	N-[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]-4-pyridin-3-yl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)C(NC(=O)c2ccc(c1cccnc1)cc2)CCCCN
InChI	InChI	1.03	InChI=1S/C18H22N4O2/c19-10-2-1-5-16(17(20)23)22-18(24)14-8-6-13(7-9-14)15-4-3-11-21-12-15/h3-4,6-9,11-12,16H,1-2,5,10,19H2,(H2,20,23)(H,22,24)/t16-/m0/s1
InChIKey	InChI	1.03	VJTHQFAZPHZKKW-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCCC[C@H](NC(=O)c1ccc(cc1)c2cccnc2)C(N)=O
SMILES	CACTVS	3.385	NCCCC[CH](NC(=O)c1ccc(cc1)c2cccnc2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cnc1)c2ccc(cc2)C(=O)N[C@@H](CCCCN)C(=O)N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cnc1)c2ccc(cc2)C(=O)NC(CCCCN)C(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	91754951
ZINC	ZINC000230470777