MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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seliciclib

	Properties	Image
MNX_ID	MNXM161023
reference	chebi:45307
formula	C₁₉H₂₆N₆O
global charge	0
mol weight	354.458
InChIKey	BTIHMVBBUGXLCJ-OAHLLOKOSA-N
InChI	InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
SMILES	CC[C@H](CO)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1

MNX internals

InChI (mnx)	InChI=1/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
SMILES (mnx)	[CH3:1][CH2:4][C@H:15]([CH2:11][OH:26])[N:22]=[C:19]1[NH:23][C:17]([NH:20][CH2:10][C:14]2=[CH:8][CH:6]=[CH:5][CH:7]=[CH:9]2)=[C:16]2[C:18](=[N:24]1)[N:25]([CH:13]([CH3:2])[CH3:3])[CH:12]=[N:21]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:45307 chebi:45307 BTIHMVBBUGXLCJ-OAHLLOKOSA-N	seliciclib (2R)-2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol (2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol (2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol (R)-2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol 2-(R)-(1-ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine CYC202 R-ROSCOVITINE R-Roscovitine Roscovitine
hmdb:HMDB0244822 BTIHMVBBUGXLCJ-UHFFFAOYSA-N	2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol (2R)-2-((6-Benzylamino-9-(propan-2-yl)-9H-purin-2-yl)amino)butan-1-ol 2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine 2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol 2-{[6-(benzylamino)-9-isopropylpurin-2-yl]amino}butan-1-ol CYC 202 CYC-202 R Roscovitine R-Roscovitine Roscovitine Seliciclib
CHEBI:230956 chebi:230956 BTIHMVBBUGXLCJ-UHFFFAOYSA-N	2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol