ISDA: 15MB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DW8

IUPAC Name: (2S)-2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCCC2)c2cc[nH]c2n1

InChI: InChI=1S/C10H12N4/c1-2-6-14(5-1)10-8-3-4-11-9(8)12-7-13-10/h3-4,7H,1-2,5-6H2,(H,11,12,13)

InChI Key: IWEVZVZLDUSNNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H16 N4 O2

Molecular weight: 260.292

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S)-2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propanoic acid
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-[(2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(C)C1CCCN1c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C13H16N4O2/c1-8(13(18)19)10-3-2-6-17(10)12-9-4-5-14-11(9)15-7-16-12/h4-5,7-8,10H,2-3,6H2,1H3,(H,18,19)(H,14,15,16)/t8-,10+/m0/s1
InChIKey	InChI	1.06	WJLKDKYTMYAMMV-WCBMZHEXSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]([C@H]1CCCN1c2ncnc3[nH]ccc23)C(O)=O
SMILES	CACTVS	3.385	C[CH]([CH]1CCCN1c2ncnc3[nH]ccc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]([C@H]1CCCN1c2c3cc[nH]c3ncn2)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C1CCCN1c2c3cc[nH]c3ncn2)C(=O)O