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BioLiP

PDB CCD ID: UEZ
Number of entries in BioLiP: 1
Chemical formula: C35 H44 N6 O
InChI: InChI=1S/C35H44N6O/c1-34(2)15-18-40(19-16-34)23-28-12-13-30-29(20-28)10-6-11-31(30)37-24-35(42)14-7-17-41(25-35)33-21-32(38-26-39-33)36-22-27-8-4-3-5-9-27/h3-6,8-13,20-21,26,37,42H,7,14-19,22-25H2,1-2H3,(H,36,38,39)/t35-/m1/s1
InChIKey: JOOQNDNGGGWANB-PGUFJCEWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc3c(NC[C]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc3c(c2)cccc3NC[C@@]4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O)C
CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc3c(NC[C@]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc3c(c2)cccc3NCC4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O)C
Name:(R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-(((6-((4,4-dimethylpiperidin-1-yl)methyl)naphthalen-1-yl)amino)methyl)piperidin-3-ol;
(3~{R})-3-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]naphthalen-1-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol
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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