SEQ2FUN

BioLiP

PDB CCD ID: ARD
Number of entries in BioLiP: 4
Chemical formula: C55 H81 N O12 S
InChI: InChI=1S/C55H81NO12S/c1-32-16-12-11-13-17-33(2)42(48-24-20-39(8)69-48)30-41-22-19-38(7)55(64,68-41)52(61)53(62)56-25-15-14-18-43(56)54(63)67-46(35(4)28-40-21-23-44(57)47(29-40)65-9)31-45(58)34(3)27-37(6)50(60)51(66-10)49(59)36(5)26-32/h11-13,16-17,20,24,27,32,34-36,38,40-44,46-47,50-51,57,60,64H,14-15,18-19,21-23,25-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,40+,41+,42-,43+,44-,46+,47-,50-,51+,55-/m1/s1
InChIKey: SDSGJAIFUCCAOV-MSLSVLDMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(s1)[C@@H]/2C[C@@H]3CC[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O[C@@H](CC(=O)[C@@H](\C=C(\[C@H]([C@H](C(=O)[C@@H](C[C@@H](\C=C\C=C\C=C2/C)C)C)OC)O)/C)C)[C@H](C)C[C@@H]5CC[C@H]([C@@H](C5)OC)O)O)C
ACDLabs 10.04O=C2C(=O)C5(OC(CC(c1sc(cc1)C)C(=CC=CC=CC(C)CC(C(=O)C(OC)C(O)C(=CC(C(=O)CC(OC(=O)C3N2CCCC3)C(C)CC4CCC(O)C(OC)C4)C)C)C)C)CCC5C)O
CACTVS 3.341CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)c5sc(C)cc5
OpenEye OEToolkits 1.5.0Cc1ccc(s1)C2CC3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)OC(CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C2C)C)C)OC)O)C)C)C(C)CC5CCC(C(C5)OC)O)O)C
CACTVS 3.341CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)c5sc(C)cc5
Name:C15-(R)-METHYLTHIENYL RAPAMYCIN;
RAPAMYCIN IMMUNOSUPPRESSANT DRUG
ChEMBL: CHEMBL263850
ZINC: ZINC000263621026
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).