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BioLiP Library

PDB CCD ID: A7O
Number of entries in BioLiP: 1
Chemical formula: C30 H34 N2 O6
InChI: InChI=1S/C30H34N2O6/c1-36-29-13-24(8-9-28(29)38-18-20-2-4-22(5-3-20)23-6-7-23)25-14-32(15-25)30(35)27-12-21(10-11-31-27)17-37-19-26(34)16-33/h2-5,8-13,23,25-26,33-34H,6-7,14-19H2,1H3/t26-/m0/s1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccnc(c1)C(N2CC(C2)c3cc(OC)c(cc3)OCc5ccc(C4CC4)cc5)=O)COCC(O)CO
CACTVS 3.385COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[C@@H](O)CO)ccn5
OpenEye OEToolkits 2.0.6COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(ccn5)COC[C@H](CO)O
OpenEye OEToolkits 2.0.6COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(ccn5)COCC(CO)O
CACTVS 3.385COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[CH](O)CO)ccn5
Name:(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
ChEMBL: CHEMBL4474690
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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