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Summary Geometry Related PDB entries

RMC

Summary

Name:	(2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL
Synonyms:	N6-METHYL-(R)-ROSCOVITINE R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL
Formula:	C20 H28 N6 O
Formal charge:	0
Formula weight:	368.476 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R)-2-({6-[benzyl(methyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)butan-1-ol
OpenEye OEToolkits	1.5.0	(2R)-2-[[6-(methyl-(phenylmethyl)amino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)N(Cc3ccccc3)C
SMILES_CANONICAL	CACTVS	3.341	CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
SMILES	CACTVS	3.341	CC[CH](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC[C@H](CO)Nc1nc2c(c(n1)[N@@](C)Cc3ccccc3)ncn2C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCC(CO)Nc1nc2c(c(n1)N(C)Cc3ccccc3)ncn2C(C)C
InChI	InChI	1.03	InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
InChIKey	InChI	1.03	YPYWONAECUVKHY-MRXNPFEDSA-N

225158

PDB entries from 2024-09-18

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