SEQ2FUN

BioLiP

PDB CCD ID: LSB
Number of entries in BioLiP: 4
Chemical formula: C29 H43 N O6
InChI: InChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24(31)18(4)17-29(9-3)23(36-29)15-16-28(8-2)20(6)35-28/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20+,22+,23+,24-,25+,28+,29+/m0/s1
InChIKey: PLMSSXURLNIBST-CWZDORBJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC[CH]([CH](O)[CH](C)C[C]1(CC)O[CH]1CC[C]2(CC)O[CH]2C)C(=O)N3[CH](C)[CH](OC3=O)c4ccccc4
CACTVS 3.370CC[C@H]([C@@H](O)[C@@H](C)C[C@@]1(CC)O[C@@H]1CC[C@@]2(CC)O[C@@H]2C)C(=O)N3[C@H](C)[C@@H](OC3=O)c4ccccc4
ACDLabs 12.01O=C2OC(c1ccccc1)C(N2C(=O)C(CC)C(O)C(C)CC4(OC4CCC3(OC3C)CC)CC)C
OpenEye OEToolkits 1.7.0CCC(C(C(C)CC1(C(O1)CCC2(C(O2)C)CC)CC)O)C(=O)N3C(C(OC3=O)c4ccccc4)C
OpenEye OEToolkits 1.7.0CC[C@H]([C@H]([C@@H](C)CC1([C@H](O1)CC[C@@]2([C@H](O2)C)CC)CC)O)C(=O)N3[C@@H]([C@@H](OC3=O)c4ccccc4)C
Name:(4R,5S)-3-((2R,3S,4S)-2-ethyl-5-((2R,3R)-2-ethyl-3-(2-((2R,3R)-2-ethyl-3-methyloxiran-2-yl)ethyl)oxiran-2-yl)-3-hydroxy-4-methylpentanoyl)-4-methyl-5-phenyloxazolidin-2-one;
(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyl-oxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methyl-pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
ZINC: ZINC000098209127
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).