ISDA: 15QO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PQE

IUPAC Name: (3aR,5r,6aS)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[c]pyrrole-5-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2C[C@H]3CCC[C@H]3C2)c2cc[nH]c2n1

InChI: InChI=1S/C13H16N4/c1-2-9-6-17(7-10(9)3-1)13-11-4-5-14-12(11)15-8-16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15,16)/t9-,10+

InChI Key: JVYRUGYBIVIWKW-AOOOYVTPSA-N

Physiochemical Descriptor:

Formula: C14 H16 N4 O2

Molecular weight: 272.302

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3aR,5r,6aS)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[c]pyrrole-5-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(3~{a}~{S},6~{a}~{R})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C1CC2CN(CC2C1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C14H16N4O2/c19-14(20)8-3-9-5-18(6-10(9)4-8)13-11-1-2-15-12(11)16-7-17-13/h1-2,7-10H,3-6H2,(H,19,20)(H,15,16,17)/t8-,9-,10+
InChIKey	InChI	1.06	WRTJUBOYVPXDKS-OWUUHHOZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1C[C@H]2CN(C[C@H]2C1)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	OC(=O)C1C[CH]2CN(C[CH]2C1)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3C[C@H]4CC(C[C@H]4C3)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4CC(CC4C3)C(=O)O