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BioLiP Library

PDB CCD ID: 5YR
Number of entries in BioLiP: 4
Chemical formula: C32 H51 N O3 S
InChI: InChI=1S/C32H51NO3S/c1-4-19-33(3)30(36)12-10-8-6-5-7-9-11-20-37-28-22-23-21-24(34)13-14-25(23)26-17-18-32(2)27(31(26)28)15-16-29(32)35/h13-14,21,26-29,31,34-35H,4-12,15-20,22H2,1-3H3/t26-,27-,28+,29-,31+,32-/m0/s1
InChIKey: DLPPNYFZXMCJHH-YDJIAOAGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(O)ccc2C2CCC3(C)C(O)CCC3C21
OpenEye OEToolkits 2.0.7CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O
CACTVS 3.385CCCN(C)C(=O)CCCCCCCCCS[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]13
OpenEye OEToolkits 2.0.7CCCN(C)C(=O)CCCCCCCCCS[C@@H]1Cc2cc(ccc2[C@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)O
CACTVS 3.385CCCN(C)C(=O)CCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13
Name:10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide
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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