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BioLiP

PDB CCD ID: POU
Number of entries in BioLiP: 8
Chemical formula: C27 H48 O11
InChI: InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3/b15-9-/t16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m1/s1
InChIKey: NETARJWZTMGMRM-QOXVJYTGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C(C)(C)[C]2(O)O[CH](C[CH](OC)[CH](O)C(=O)O1)C[CH](OC)[CH]2O)OC
OpenEye OEToolkits 1.7.6CC[C@@H](CO)/C=C(/C)\[C@@H]1C[C@H](C[C@@H](C([C@@]2([C@@H]([C@@H](C[C@@H](O2)C[C@H]([C@@H](C(=O)O1)O)OC)OC)O)O)(C)C)O)OC
OpenEye OEToolkits 1.7.6CCC(CO)C=C(C)C1CC(CC(C(C2(C(C(CC(O2)CC(C(C(=O)O1)O)OC)OC)O)O)(C)C)O)OC
CACTVS 3.385CC[C@@H](CO)\C=C(\C)[C@@H]1C[C@H](C[C@H](O)C(C)(C)[C@@]2(O)O[C@@H](C[C@@H](OC)[C@H](O)C(=O)O1)C[C@@H](OC)[C@H]2O)OC
ACDLabs 12.01O=C1OC(C(=C/C(CC)CO)\C)CC(OC)CC(O)C(C)(C)C2(O)OC(CC(OC)C1O)CC(OC)C2O
Name:Peloruside A;
(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
ChEMBL: CHEMBL4218957
ZINC: ZINC000098209315
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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