BioLiP

PDB

BioLiP

PDB CCD ID:

T6X

Number of entries in BioLiP:

Chemical formula:

C27 H36 N6 O

InChI:

InChI=1S/C27H36N6O/c1-4-22(17-34)30-27-31-25(24-26(32-27)33(18-29-24)19(2)3)28-16-9-5-6-11-20-13-10-14-21-12-7-8-15-23(20)21/h7-8,10,12-15,18-19,22,34H,4-6,9,11,16-17H2,1-3H3,(H2,28,30,31,32)/t22-/m1/s1

InChIKey:

VMZLWLKLMRYJFQ-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@H](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 2.0.7	CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCCCc3cccc4c3cccc4
OpenEye OEToolkits 2.0.7	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCCCc3cccc4c3cccc4
CACTVS 3.385	CC[CH](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4ncn(C(C)C)c4n1

Name:

(2R)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

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).