ISDA: 15AK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DTP

IUPAC Name: (3R)-3-[(9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NCC[C@H]1Nc1ncnc2[nH]c3ccccc3c12

InChI: InChI=1S/C14H13N5O/c20-14-10(5-6-15-14)19-13-11-8-3-1-2-4-9(8)18-12(11)16-7-17-13/h1-4,7,10H,5-6H2,(H,15,20)(H2,16,17,18,19)/t10-/m1/s1

InChI Key: HWDLKFWYSHVMHZ-SNVBAGLBSA-N

Physiochemical Descriptor:

Formula: C14 H13 N5 O

Molecular weight: 267.286

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3R)-3-[(9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(3~{R})-3-(9~{H}-pyrimido[4,5-b]indol-4-ylamino)pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NCCC1Nc1ncnc2[NH]c3ccccc3c12
InChI	InChI	1.06	InChI=1S/C14H13N5O/c20-14-10(5-6-15-14)19-13-11-8-3-1-2-4-9(8)18-12(11)16-7-17-13/h1-4,7,10H,5-6H2,(H,15,20)(H2,16,17,18,19)/t10-/m1/s1
InChIKey	InChI	1.06	HWDLKFWYSHVMHZ-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NCC[C@H]1Nc2ncnc3[nH]c4ccccc4c23
SMILES	CACTVS	3.385	O=C1NCC[CH]1Nc2ncnc3[nH]c4ccccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)c3c([nH]2)ncnc3N[C@@H]4CCNC4=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)c3c([nH]2)ncnc3NC4CCNC4=O