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BioLiP

PDB CCD ID: SHY
Number of entries in BioLiP: 1
Chemical formula: C24 H24 N4 O5
InChI: InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1
InChIKey: CETLUACQMGBMFH-ZALSBGIRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4C[CH](O)CN24)C(=O)N(Cc5ccc6OCOc6c5)C3=O
ACDLabs 10.04O=C1N(C(=O)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CC(O)CC34)Cc5ccc6OCOc6c5
CACTVS 3.341NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4C[C@@H](O)CN24)C(=O)N(Cc5ccc6OCOc6c5)C3=O
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2C[C@@H](C4)O)C(=O)N(C3=O)Cc5ccc6c(c5)OCO6)/N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)C2C3C(C4N2CC(C4)O)C(=O)N(C3=O)Cc5ccc6c(c5)OCO6)N
Name:4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE
DrugBank: DB08546
ZINC: ZINC000016051594
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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