SEQ2FUN

BioLiP

PDB CCD ID: 85M
Number of entries in BioLiP: 2
Chemical formula: C28 H31 N O4
InChI: InChI=1S/C28H31NO4/c1-19-25-13-10-23(31)18-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28-/m0/s1
InChIKey: DAXBQRCWNLRGAD-MDZDMXMASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1[C@H]([C@@H](Oc2cc(O)ccc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
ACDLabs 12.01C1CCCN1CCOc2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)C4c5ccc(O)cc5
OpenEye OEToolkits 2.0.6C[C@H]1c2ccc(cc2O[C@H]([C@@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O
CACTVS 3.385C[CH]1[CH]([CH](Oc2cc(O)ccc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6CC1c2ccc(cc2OC(C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O
Name:(2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).