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BioLiP

PDB CCD ID: 4Q1
Number of entries in BioLiP: 2
Chemical formula: C27 H33 N3 O5
InChI: InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
InChIKey: WEIYXEFMCIRZHC-MWGWWEMPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2c(c1)n(CC=C(C)C)c3[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)[C@@H](O)c23
CACTVS 3.385COc1ccc2c(c1)n(CC=C(C)C)c3[CH](C=C(C)C)N4C(=O)[CH]5CCCN5C(=O)[C]4(O)[CH](O)c23
ACDLabs 12.01COc1ccc2c(c1)n(c5c2C(C4(C(=O)N3CCCC3C(N4C5\C=C(/C)C)=O)O)O)C\C=C(\C)C
OpenEye OEToolkits 1.9.2CC(=CCn1c2cc(ccc2c3c1C(N4C(=O)C5CCCN5C(=O)C4(C3O)O)C=C(C)C)OC)C
OpenEye OEToolkits 1.9.2CC(=CCn1c2cc(ccc2c3c1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)C)OC)C
Name:fumitremorgen B;
(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a- octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
ChEMBL: CHEMBL3885413
ZINC: ZINC000015219777
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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