BioLiP

PDB

BioLiP

PDB CCD ID:

RRC

Number of entries in BioLiP:

Chemical formula:

C19 H26 N6 O

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

InChIKey:

BTIHMVBBUGXLCJ-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.5.0	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3
OpenEye OEToolkits 1.5.0	CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3
CACTVS 3.341	CC[CH](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
ACDLabs 10.04	n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3

Name:

R-ROSCOVITINE

ChEMBL:

CHEMBL14762

DrugBank:

DB06195

ZINC:

ZINC000001649340

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).