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BioLiP

PDB CCD ID: E2B
Number of entries in BioLiP: 2
Chemical formula: C26 H31 N O3
InChI: InChI=1S/C26H31NO3/c1-26-10-9-21-20-8-6-19(28)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(27)30/h2-4,6,8,11,13,18,21-24,28-29H,5,7,9-10,12,14H2,1H3,(H2,27,30)/t18-,21+,22+,23-,24-,26-/m0/s1
InChIKey: RSVOVHDOLNWYER-RYZVYYIHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Cc5cccc(c5)C(N)=O)[CH]2O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)O
ACDLabs 10.04O=C(N)c1cc(ccc1)CC5CC4C3C(c2ccc(O)cc2CC3)CCC4(C)C5O
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N)O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc5cccc(c5)C(N)=O)[C@@H]2O
Name:3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
ChEMBL: CHEMBL410242
ZINC: ZINC000029131909
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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