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BioLiP

PDB CCD ID: CM4
Number of entries in BioLiP: 1
Chemical formula: C28 H31 N O4
InChI: InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(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+/m1/s1
InChIKey: XPVKGTWRXBSJKO-LHXLBICKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1c2cc(ccc2O[C@H]([C@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O
OpenEye OEToolkits 1.5.0CC1c2cc(ccc2OC(C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O
CACTVS 3.341C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
CACTVS 3.341C[CH]1[CH]([CH](Oc2ccc(O)cc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
ACDLabs 10.04Oc1ccc(cc1)C4C(c5c(OC4c3ccc(OCCN2CCCC2)cc3)ccc(O)c5)C
Name:(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
ChEMBL: CHEMBL181936
DrugBank: DB07567
ZINC: ZINC000016051697
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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