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BioLiP

PDB CCD ID: CK9
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 10.04n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3O
OpenEye OEToolkits 1.5.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3O
OpenEye OEToolkits 1.5.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3O
CACTVS 3.341CC[C@H](CO)Nc1nc(NCc2ccccc2O)c3ncn(C(C)C)c3n1
CACTVS 3.341CC[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, 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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