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BioLiP Library

PDB CCD ID: 7FS
Number of entries in BioLiP: 2
Chemical formula: C27 H35 N O
InChI: InChI=1S/C27H35NO/c1-17(2)18-4-7-20(8-5-18)28-26-13-12-25-24-10-6-19-16-21(29)9-11-22(19)23(24)14-15-27(25,26)3/h4-5,7-9,11,16-17,23-26,28-29H,6,10,12-15H2,1-3H3/t23-,24-,25+,26+,27+/m1/s1
InChIKey: LVNCYXCFAYKFQG-VKINHPFQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(O)cc2c(c1)C3C(CC2)C4C(CC3)(C(CC4)Nc5ccc(cc5)C(C)C)C
CACTVS 3.385CC(C)c1ccc(N[CH]2CC[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C)cc1
CACTVS 3.385CC(C)c1ccc(N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1)N[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1)NC2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C
Name:(9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol
ZINC: ZINC000584905402
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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