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BioLiP

PDB CCD ID: MUL
Number of entries in BioLiP: 0
Chemical formula: C28 H47 N O4 S
InChI: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1
InChIKey: UURAUHCOJAIIRQ-QGLSALSOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2CCC13C(C(O)C(\C=C)(C)CC(OC(=O)CSCCN(CC)CC)C(C(CC1)C)(C)C23)C
OpenEye OEToolkits 1.5.0CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C
CACTVS 3.341CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)[C@@H]2C(=O)CC3
OpenEye OEToolkits 1.5.0CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C
CACTVS 3.341CCN(CC)CCSCC(=O)O[CH]1C[C](C)(C=C)[CH](O)[CH](C)[C]23CC[CH](C)[C]1(C)[CH]2C(=O)CC3
Name:TIAMULIN;
(4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE
ChEMBL: CHEMBL1234521
DrugBank: DB11468
ZINC: ZINC000004217557
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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