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BioLiP Library

PDB CCD ID: BC9
Number of entries in BioLiP: 4
Chemical formula: C27 H43 N O6
InChI: InChI=1S/C27H43NO6/c1-16-11-17(2)13-19(4)26(31)20(15-28)7-5-6-8-24(21-9-10-22(21)27(32)33)34-25(30)14-23(29)18(3)12-16/h7,16-19,21-24,26,29,31H,5-6,8-14H2,1-4H3,(H,32,33)/b20-7+/t16-,17+,18-,19-,21+,22+,23-,24-,26+/m0/s1
InChIKey: KHMHNBNVTBTHJD-IIZLMIOOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CC(CC(C(C(=CCCCC(OC(=O)CC(C(C1)C)O)C2CCC2C(=O)O)C#N)O)C)C
CACTVS 3.385C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)C(=C/CCC[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]2CC[C@H]2C(O)=O)/C#N
OpenEye OEToolkits 1.9.2C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C/CCC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CC[C@H]2C(=O)O)/C#N)O)C)C
ACDLabs 12.01O=C(O)C1CCC1C2OC(=O)CC(O)C(C)CC(C)CC(C)CC(C(O)C(C#N)=CCCC2)C
CACTVS 3.385C[CH]1C[CH](C)C[CH](C)[CH](O)C(=CCCC[CH](OC(=O)C[CH](O)[CH](C)C1)[CH]2CC[CH]2C(O)=O)C#N
Name:(1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid
ZINC: ZINC000263620644
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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