SEQ2FUN

BioLiP

PDB CCD ID: RPX
Number of entries in BioLiP: 0
Chemical formula: C52 H77 N O13
InChI: InChI=1S/C52H77NO13/c1-11-64-43-29-39-22-20-37(8)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(34(5)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(4)26-36(7)47(57)48(63-10)46(56)35(6)25-31(2)17-13-12-14-18-32(43)3/h12-14,17-18,21,23,28,31,33-37,39-40,43-44,47-48,54,57,61H,11,15-16,19-20,22,24-27,29-30H2,1-10H3/b14-12+,17-13+,32-18+/t31-,33-,34-,35-,36+,37-,39+,40+,43+,44+,47-,48+,52-/m1/s1
InChIKey: LMDKAEWBVKHXMN-NPIHNTSJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC1CC2CCC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(CC(C(C(C(=O)C(CC(C=CC=CC=C1C)C)C)OC)O)C)C)C(C)Cc4ccc(c(c4)OC)O)O)C
OpenEye OEToolkits 1.5.0CCO[C@H]/1C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](CC([C@H]([C@H](C(=O)[C@@H](C[C@@H](\C=C\C=C\C=C1/C)C)C)OC)O)C)C)[C@H](C)Cc4ccc(c(c4)OC)O)O)C
CACTVS 3.341CCO[C@H]\1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)C[C@H](C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C\1C)[C@H](C)Cc4ccc(O)c(OC)c4
ACDLabs 10.04O=C2C(C)CC(C=CC=CC=C(C)C(OCC)CC4OC(O)(C(=O)C(=O)N3C(C(=O)OC(C(C)Cc1ccc(O)c(OC)c1)CC(=O)C(C)CC(C)C(O)C2OC)CCCC3)C(CC4)C)C
CACTVS 3.341CCO[CH]1C[CH]2CC[CH](C)[C](O)(O2)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH](CC(=O)[CH](C)C[CH](C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C1C)[CH](C)Cc4ccc(O)c(OC)c4
Name:C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG;
RAPX
ZINC: ZINC000263620712
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).