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BioLiP

PDB CCD ID: 1PO
Number of entries in BioLiP: 2
Chemical formula: C30 H45 N O7
InChI: InChI=1S/C30H45NO7/c1-20(11-16-26(33)22(3)27(35-7)10-9-17-31(5)19-32)28(36-8)23(4)29-21(2)18-37-30(38-29)24-12-14-25(34-6)15-13-24/h9,11-17,19-23,27-30H,10,18H2,1-8H3/b16-11+,17-9+/t20-,21-,22-,23-,27+,28-,29-,30-/m0/s1
InChIKey: NMVATSAEADBXDC-AUYAIVLXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[CH](CC=CN(C)C=O)[CH](C)C(=O)C=C[CH](C)[CH](OC)[CH](C)[CH]1O[CH](OC[CH]1C)c2ccc(OC)cc2
CACTVS 3.370CO[C@H](C/C=C/N(C)C=O)[C@@H](C)C(=O)\C=C\[C@H](C)[C@H](OC)[C@H](C)[C@H]1O[C@H](OC[C@@H]1C)c2ccc(OC)cc2
OpenEye OEToolkits 1.7.6CC1COC(OC1C(C)C(C(C)C=CC(=O)C(C)C(CC=CN(C)C=O)OC)OC)c2ccc(cc2)OC
OpenEye OEToolkits 1.7.6C[C@H]1CO[C@@H](O[C@@H]1[C@@H](C)[C@H]([C@@H](C)/C=C/C(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC)c2ccc(cc2)OC
ACDLabs 12.01O=CN(\C=C\CC(OC)C(C(=O)\C=C\C(C)C(OC)C(C1OC(OCC1C)c2ccc(OC)cc2)C)C)C
Name:N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododeca-1,7-dien-1-yl}-N-methylformamide
ZINC: ZINC000263620800
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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