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BioLiP

PDB CCD ID: CI2
Number of entries in BioLiP: 3
Chemical formula: C21 H32 O2
InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
InChIKey: XMRPGKVKISIQBV-XWOJZHJZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(C)C2C1(CCC4C(C1CC2)CCC3CC(=O)CCC34C)C
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C
Name:(5BETA)-PREGNANE-3,20-DIONE
ChEMBL: CHEMBL486954
DrugBank: DB07557
ZINC: ZINC000003833953
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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