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BioLiP Library

PDB CCD ID: 86Y
Number of entries in BioLiP: 2
Chemical formula: C29 H31 N O4
InChI: InChI=1S/C29H31NO4/c1-19-13-14-30(18-19)15-16-33-25-10-5-22(6-11-25)29-28(21-3-7-23(31)8-4-21)20(2)26-12-9-24(32)17-27(26)34-29/h3-12,17,19,29,31-32H,13-16,18H2,1-2H3/t19-,29+/m1/s1
InChIKey: KDVXAPCZVZMPMU-XBBWARJSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CCN(CCOc2ccc(cc2)[CH]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1
OpenEye OEToolkits 2.0.6CC1CCN(C1)CCOc2ccc(cc2)C3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O
CACTVS 3.385C[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1
ACDLabs 12.01C1N(CCC1C)CCOc2ccc(cc2)C4Oc3cc(ccc3C(=C4c5ccc(cc5)O)C)O
OpenEye OEToolkits 2.0.6C[C@@H]1CCN(C1)CCOc2ccc(cc2)[C@H]3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O
Name:(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
ChEMBL: CHEMBL5280976
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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