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BioLiP Library

PDB CCD ID: UXE
Number of entries in BioLiP: 1
Chemical formula: C30 H41 N7 O
InChI: InChI=1S/C30H41N7O/c1-29(2)10-14-36(15-11-29)21-26-9-8-25(20-31-26)33-22-30(38)12-16-37(17-13-30)28-18-27(34-23-35-28)32-19-24-6-4-3-5-7-24/h3-9,18,20,23,33,38H,10-17,19,21-22H2,1-2H3,(H,32,34,35)
InChIKey: GTLDMCHZRAFXCB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cn2)NCC3(CCN(CC3)c4cc(ncn4)NCc5ccccc5)O)C
CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(NCc5ccccc5)ncn4)cn2
Name:4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol
ChEMBL: CHEMBL5091512
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)(download the PDF file).
  • 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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