SEQ2FUN

BioLiP

PDB CCD ID: A1AEA
Number of entries in BioLiP: 2
Chemical formula: C28 H36 F N3 O
InChI: InChI=1S/C28H36FN3O/c1-5-14-31-16-22(17-31)33-21-12-10-20(11-13-21)27-26-24(23-8-6-7-9-25(23)30-26)15-19(2)32(27)18-28(3,4)29/h6-13,19,22,27,30H,5,14-18H2,1-4H3/t19-,27-/m1/s1
InChIKey: LBSFUBLFDCAEKV-XHCCPWGMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCCN1CC(C1)Oc1ccc(cc1)C1c2[NH]c3ccccc3c2CC(C)N1CC(C)(C)F
OpenEye OEToolkits 2.0.7CCCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4c(c5ccccc5[nH]4)C[C@H](N3CC(C)(C)F)C
CACTVS 3.385CCCN1CC(C1)Oc2ccc(cc2)[CH]3N(CC(C)(C)F)[CH](C)Cc4c3[nH]c5ccccc45
OpenEye OEToolkits 2.0.7CCCN1CC(C1)Oc2ccc(cc2)C3c4c(c5ccccc5[nH]4)CC(N3CC(C)(C)F)C
CACTVS 3.385CCCN1CC(C1)Oc2ccc(cc2)[C@H]3N(CC(C)(C)F)[C@H](C)Cc4c3[nH]c5ccccc45
Name:palazestrant;
(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
ChEMBL: CHEMBL5314475
DrugBank: DB18971
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).