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BioLiP

PDB CCD ID: 1CA
Number of entries in BioLiP: 22
Chemical formula: C21 H30 O3
InChI: InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
InChIKey: ZESRJSPZRDMNHY-YFWFAHHUSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
Name:DESOXYCORTICOSTERONE;
4-PREGNEN-21-OL-3,20-DIONE;
DOC;
21-HYDROXYPROGESTERONE
ChEMBL: CHEMBL1498
ZINC: ZINC000003833823
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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