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BioLiP

PDB CCD ID: D0B
Number of entries in BioLiP: 2
Chemical formula: C24 H33 N3 O4
InChI: InChI=1S/C24H33N3O4/c1-17-15-26(16-18(2)30-17)24(28)11-13-27-12-10-21(25-27)19-8-9-22(29-3)23(14-19)31-20-6-4-5-7-20/h8-10,12,14,17-18,20H,4-7,11,13,15-16H2,1-3H3/t17-,18-/m1/s1
InChIKey: LHNCPVPBFABTSP-QZTJIDSGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CN(CC(O1)C)C(=O)CCn2ccc(n2)c3ccc(c(c3)OC4CCCC4)OC
CACTVS 3.385COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4C[C@@H](C)O[C@H](C)C4)n3
OpenEye OEToolkits 2.0.6C[C@@H]1CN(C[C@H](O1)C)C(=O)CCn2ccc(n2)c3ccc(c(c3)OC4CCCC4)OC
CACTVS 3.385COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4C[CH](C)O[CH](C)C4)n3
Name:3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one
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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