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BioLiP

PDB CCD ID: RMC
Number of entries in BioLiP: 1
Chemical formula: C20 H28 N6 O
InChI: 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: YPYWONAECUVKHY-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.5.0CCC(CO)Nc1nc2c(c(n1)N(C)Cc3ccccc3)ncn2C(C)C
CACTVS 3.341CC[CH](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
ACDLabs 10.04n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)N(Cc3ccccc3)C
OpenEye OEToolkits 1.5.0CC[C@H](CO)Nc1nc2c(c(n1)[N@@](C)Cc3ccccc3)ncn2C(C)C
Name:(2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL;
N6-METHYL-(R)-ROSCOVITINE;
R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL
ChEMBL: CHEMBL1235702
DrugBank: DB04776
ZINC: ZINC000012504508
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).
  • 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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