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Summary Geometry Related PDB entries

R6C

Summary

Name:	(2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL
Synonyms:	O6-(R)-ROSCOVITINE R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL
Formula:	C19 H25 N5 O2
Formal charge:	0
Formula weight:	355.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R)-2-{[6-(benzyloxy)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol
OpenEye OEToolkits	1.5.0	(2R)-2-[(6-phenylmethoxy-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)OCc3ccccc3
SMILES_CANONICAL	CACTVS	3.341	CC[C@H](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C)C)c3n1
SMILES	CACTVS	3.341	CC[CH](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C)C)c3n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC[C@H](CO)Nc1nc2c(c(n1)OCc3ccccc3)ncn2C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCC(CO)Nc1nc2c(c(n1)OCc3ccccc3)ncn2C(C)C
InChI	InChI	1.03	InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
InChIKey	InChI	1.03	HGADNQLEUZSUEJ-OAHLLOKOSA-N

221716

PDB entries from 2024-06-26

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