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BioLiP Library

PDB CCD ID: B2B
Number of entries in BioLiP: 1
Chemical formula: C34 H54 O12
InChI: InChI=1S/C34H54O12/c1-8-25(13-15-30(39)40)11-9-10-19(2)16-20(3)12-14-26(35)22(5)28(37)17-27(36)21(4)24(7)46-31(41)18-29(38)32(34(44)45)23(6)33(42)43/h11,13,15,19-22,24,26-27,29,35-36,38H,8-10,12,14,16-18H2,1-7H3,(H,39,40)(H,42,43)(H,44,45)/b15-13+,25-11+,32-23-/t19-,20-,21+,22-,24+,26-,27+,29+/m0/s1
InChIKey: AJNPGMLYFPAQEA-YYTMOYMQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC/C(=C\CC[C@H](C)C[C@@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H](C)[C@@H](C)OC(=O)C[C@H](/C(=C(\C)/C(=O)O)/C(=O)O)O)O)O)/C=C/C(=O)O
CACTVS 3.370CCC(=C\CC[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C(/C(O)=O)=C(C)/C(O)=O)/C=C/C(O)=O
OpenEye OEToolkits 1.7.0CCC(=CCCC(C)CC(C)CCC(C(C)C(=O)CC(C(C)C(C)OC(=O)CC(C(=C(C)C(=O)O)C(=O)O)O)O)O)C=CC(=O)O
CACTVS 3.370CCC(=CCC[CH](C)C[CH](C)CC[CH](O)[CH](C)C(=O)C[CH](O)[CH](C)[CH](C)OC(=O)C[CH](O)C(C(O)=O)=C(C)C(O)=O)C=CC(O)=O
ACDLabs 12.01O=C(OC(C)C(C)C(O)CC(=O)C(C)C(O)CCC(C)CC(C)CC\C=C(\C=C\C(=O)O)CC)CC(O)C(=C(\C(=O)O)C)\C(=O)O
Name:(2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxooctade ca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid;
tautomycetin analogue TTNB1B
ZINC: ZINC000098208689
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)(download the PDF file).
  • 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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