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BioLiP

PDB CCD ID: MNG
Number of entries in BioLiP: 0
Chemical formula: C28 H31 N O10
InChI: InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19+,23+,25-,26-,27-,28-/m1/s1
InChIKey: LWYJUZBXGAFFLP-OCNCTQISSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CO[CH]1C[C](C)(O)Cc2cc3C(=O)c4c5O[CH]6O[C](C)([CH](O)[CH]([CH]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12
CACTVS 3.341CO[C@@H]1C[C@](C)(O)Cc2cc3C(=O)c4c5O[C@@H]6O[C@@](C)([C@H](O)[C@H]([C@@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12
ACDLabs 10.04O=C4c3c(O)cc1c(OC2OC1(C(O)C(N(C)C)C2O)C)c3C(=O)c5cc6c(c(O)c45)C(OC)CC(O)(C)C6
OpenEye OEToolkits 1.5.0CC1(Cc2cc3c(c(c2C(C1)OC)O)C(=O)c4c(cc5c(c4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)O
OpenEye OEToolkits 1.5.0C[C@]1(Cc2cc3c(c(c2[C@@H](C1)OC)O)C(=O)c4c(cc5c(c4C3=O)O[C@H]6[C@H]([C@@H]([C@H]([C@@]5(O6)C)O)N(C)C)O)O)O
Name:MENOGARIL
ChEMBL: CHEMBL1234391
ZINC: ZINC000004216845
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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