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BioLiP

PDB CCD ID: ECO
Number of entries in BioLiP: 8
Chemical formula: C20 H25 N O5
InChI: InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1
InChIKey: AWARIMYXKAIIGO-FIIMHDCBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4C(=NOCC(=O)O)C[C@H]3[C@@H]1CC[C@@H]2O)O
ACDLabs 10.04O=C(O)CO\N=C4\c1cc(O)ccc1C3CCC2(C(CCC2O)C3C4)C
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4C(=NOCC(=O)O)CC3C1CCC2O)O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC(=N\OCC(O)=O)/c4cc(O)ccc34)[C@@H]1CC[C@@H]2O
CACTVS 3.341C[C]12CC[CH]3[CH](CC(=NOCC(O)=O)c4cc(O)ccc34)[CH]1CC[CH]2O
Name:ESTRADIOL-6 CARBOXYL-METHYL-OXIME
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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