ISDA: 15CD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AKT

IUPAC Name: N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2cc[nH]c2n1

InChI: InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)

InChI Key: JJTNLWSCFYERCK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H14 N4 O2

Molecular weight: 234.254

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valine
OpenEye OEToolkits	2.0.7	(2~{R})-3-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(Nc1ncnc2[NH]ccc21)C(C)C
InChI	InChI	1.06	InChI=1S/C11H14N4O2/c1-6(2)8(11(16)17)15-10-7-3-4-12-9(7)13-5-14-10/h3-6,8H,1-2H3,(H,16,17)(H2,12,13,14,15)/t8-/m1/s1
InChIKey	InChI	1.06	JDFXIEGECAJIPV-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(O)=O
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@H](C(=O)O)Nc1c2cc[nH]c2ncn1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(=O)O)Nc1c2cc[nH]c2ncn1

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5442075
PubChem	122050876