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BioLiP

PDB CCD ID: R6C
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N5 O2
InChI: 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: HGADNQLEUZSUEJ-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(CO)Nc1nc2c(c(n1)OCc3ccccc3)ncn2C(C)C
ACDLabs 10.04n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)OCc3ccccc3
CACTVS 3.341CC[CH](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C)C)c3n1
CACTVS 3.341CC[C@H](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.5.0CC[C@H](CO)Nc1nc2c(c(n1)OCc3ccccc3)ncn2C(C)C
Name:(2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL;
O6-(R)-ROSCOVITINE;
R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL
DrugBank: DB04770
ZINC: ZINC000006358639
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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