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BioLiP Library

PDB CCD ID: XBC
Number of entries in BioLiP: 4
Chemical formula: C33 H51 N O8
InChI: InChI=1S/C33H51NO8/c1-7-12-26(35)22(4)32(39)34-16-11-10-14-21(3)31(38)23(5)29-15-9-8-13-20(2)27(36)18-24-17-25(41-6)19-28(37)30(24)33(40)42-29/h8-11,17,19-23,26-27,29,31,35-38H,7,12-16,18H2,1-6H3,(H,34,39)/b9-8-,11-10-/t20-,21+,22+,23+,26-,27+,29-,31+/m0/s1
InChIKey: UXPPKIOUXFFKDI-QGMVIAOPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(C(C)C(=O)NCC=CCC(C)C(C(C)C1CC=CCC(C(Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O
CACTVS 3.385CCC[CH](O)[CH](C)C(=O)NCC=CC[CH](C)[CH](O)[CH](C)[CH]1CC=CC[CH](C)[CH](O)Cc2cc(OC)cc(O)c2C(=O)O1
CACTVS 3.385CCC[C@H](O)[C@@H](C)C(=O)NC\C=C/C[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1C\C=C/C[C@H](C)[C@H](O)Cc2cc(OC)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.7CCC[C@@H]([C@@H](C)C(=O)NC/C=C\C[C@@H](C)[C@H]([C@H](C)[C@@H]1C/C=C\C[C@@H]([C@@H](Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O
ACDLabs 12.01CCCC(O)C(C)C(=O)NC\C=C/CC(C)C(O)C(C)C1CC=CCC(C)C(O)Cc2cc(OC)cc(O)c2C(=O)O1
Name:Cruentaren A;
(2R,3S)-N-{(2Z,5R,6R,7S)-7-[(3S,5Z,8S,9R)-9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-6-hydroxy-5-methyloct-2-en-1-yl}-3-hydroxy-2-methylhexanamide
ChEMBL: CHEMBL5284570
ZINC: ZINC000060003953
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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