ISDA: 4U5V

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RH2

IUPAC Name: N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncc(-c2cccs2)c1

InChI: InChI=1S/C9H7NS/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7H

InChI Key: ZHBLIWDUZHFSJW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H22 N4 O S

Molecular weight: 318.437

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide
OpenEye OEToolkits	1.9.2	(2S)-6-azanyl-2-[(5-pyridin-3-ylthiophen-2-yl)methylamino]hexanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(C(NCc1sc(cc1)c2cccnc2)CCCCN)=O
InChI	InChI	1.03	InChI=1S/C16H22N4OS/c17-8-2-1-5-14(16(18)21)20-11-13-6-7-15(22-13)12-4-3-9-19-10-12/h3-4,6-7,9-10,14,20H,1-2,5,8,11,17H2,(H2,18,21)/t14-/m0/s1
InChIKey	InChI	1.03	KBSBPTGVGQZWKP-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCCC[C@H](NCc1sc(cc1)c2cccnc2)C(N)=O
SMILES	CACTVS	3.385	NCCCC[CH](NCc1sc(cc1)c2cccnc2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cnc1)c2ccc(s2)CN[C@@H](CCCCN)C(=O)N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cnc1)c2ccc(s2)CNC(CCCCN)C(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	137349950
ZINC	ZINC000263620638