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BioLiP

PDB CCD ID: E04
Number of entries in BioLiP: 1
Chemical formula: C25 H33 N O3
InChI: InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1
InChIKey: YVAJWBACBRSVPR-NDUHRLLKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CC[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C
ACDLabs 10.04O=C(N)c1cc3c(cc1)C2CCC5(C(C2CC3)CCC54OC(=O)C(C)(C)CC4)C
CACTVS 3.341CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(ccc5[C@H]4CC[C@]23C)C(N)=O)OC1=O
OpenEye OEToolkits 1.5.0CC1(CCC2(CCC3C2(CCC4C3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C
CACTVS 3.341CC1(C)CC[C]2(CC[CH]3[CH]4CCc5cc(ccc5[CH]4CC[C]23C)C(N)=O)OC1=O
Name:3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN
ChEMBL: CHEMBL521703
DrugBank: DB07700
ZINC: ZINC000016051746
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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