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BioLiP

PDB CCD ID: 9Z7
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N5 O4
InChI: InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1
InChIKey: SOHAVULMGIITDH-ZXPSTKSJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c15ccccc1C4(C3(NC(\C(=C/c2cncn2)N3C(C(=C4)OC)=O)=O)N5OC)C(C)([C@H]=C)C
OpenEye OEToolkits 2.0.6CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\c4c[nH]cn4)N(c5c2cccc5)OC)OC
OpenEye OEToolkits 2.0.6CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=Cc4c[nH]cn4)N(c5c2cccc5)OC)OC
CACTVS 3.385CON1c2ccccc2[C@@]3(C=C(OC)C(=O)N4C(=C/c5c[nH]cn5)/C(=O)N[C@@]134)C(C)(C)C=C
CACTVS 3.385CON1c2ccccc2[C]3(C=C(OC)C(=O)N4C(=Cc5c[nH]cn5)C(=O)N[C]134)C(C)(C)C=C
Name:(3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1 ',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione;
oxaline
ChEMBL: CHEMBL4443890
ZINC: ZINC000043509670
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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