BioLiP

PDB

BioLiP

PDB CCD ID:

CK9

Number of entries in BioLiP:

Chemical formula:

C19 H26 N6 O2

InChI:

InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1

InChIKey:

NDUVSANREQEDRE-CQSZACIVSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3O
OpenEye OEToolkits 1.5.0	CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3O
OpenEye OEToolkits 1.5.0	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3O
CACTVS 3.341	CC[C@H](CO)Nc1nc(NCc2ccccc2O)c3ncn(C(C)C)c3n1
CACTVS 3.341	CC[CH](CO)Nc1nc(NCc2ccccc2O)c3ncn(C(C)C)c3n1

Name:

2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPYL-9H-PURIN-6-YL)AMINO]METHYL}PHENOL;
OLOMOUCINE II

ChEMBL:

CHEMBL1094304

DrugBank:

DB04662

ZINC:

ZINC000012504456

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).