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BioLiP

PDB CCD ID: F0A
Number of entries in BioLiP: 2
Chemical formula: C27 H33 N O4
InChI: InChI=1S/C27H33NO4/c1-27-9-8-19-20(7-6-16-13-23(29)24(32-2)14-21(16)19)22(27)12-18(25(27)30)11-15-4-3-5-17(10-15)26(28)31/h3-5,10,13-14,18-20,22,25,29-30H,6-9,11-12H2,1-2H3,(H2,28,31)/t18-,19-,20+,22-,25-,27-/m0/s1
InChIKey: KFWAVTMEQBIVFP-YGIHYSQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC12CCC3c4cc(c(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N)O)OC
CACTVS 3.385COc1cc2[CH]3CC[C]4(C)[CH](O)[CH](C[CH]4[CH]3CCc2cc1O)Cc5cccc(c5)C(N)=O
ACDLabs 12.01O=C(N)c1cc(ccc1)CC4C(O)C3(CCC5c2cc(c(cc2CCC5C3C4)O)OC)C
OpenEye OEToolkits 2.0.6C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)O)OC
CACTVS 3.385COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](C[C@H]4[C@@H]3CCc2cc1O)Cc5cccc(c5)C(N)=O
Name:3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
ChEMBL: CHEMBL271562
ZINC: ZINC000029132722
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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