ISDA: 5QBH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D8M

IUPAC Name: 2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(C[C@H]1CCCO1)NCc1ccccn1

InChI: InChI=1S/C12H16N2O2/c15-12(8-11-5-3-7-16-11)14-9-10-4-1-2-6-13-10/h1-2,4,6,11H,3,5,7-9H2,(H,14,15)/t11-/m1/s1

InChI Key: YPCYXVPTXXNCDN-LLVKDONJSA-N

Physiochemical Descriptor:

Formula: C13 H19 N3 O4

Molecular weight: 281.308

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide (non-preferred name)
OpenEye OEToolkits	2.0.6	2-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-~{N}-(pyridin-2-ylmethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC2C(CC(=O)NCc1ccccn1)OC(C2O)CN
InChI	InChI	1.03	InChI=1S/C13H19N3O4/c14-6-10-13(19)12(18)9(20-10)5-11(17)16-7-8-3-1-2-4-15-8/h1-4,9-10,12-13,18-19H,5-7,14H2,(H,16,17)/t9-,10+,12-,13+/m0/s1
InChIKey	InChI	1.03	BIGFPMOCLWRIMB-JULQROHOSA-N
SMILES_CANONICAL	CACTVS	3.385	NC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)[C@H](O)[C@@H]1O
SMILES	CACTVS	3.385	NC[CH]1O[CH](CC(=O)NCc2ccccn2)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccnc(c1)CNC(=O)C[C@H]2[C@@H]([C@@H]([C@H](O2)CN)O)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccnc(c1)CNC(=O)CC2C(C(C(O2)CN)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	100614601
ZINC	ZINC000225394883