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BioLiP

PDB CCD ID: ZWP
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N3 O
InChI: InChI=1S/C21H21N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-9,11,13,23H,1,10,12H2,2-3H3
InChIKey: DUPBTPHDPVCZPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C=C)c1[nH]c2ccccc2c1Cc3c[n+]4C=CCc4c([O-])n3
ACDLabs 12.01c1cccc4c1c(Cc2c[n+]3c(c(n2)[O-])CC=C3)c(C(C)(C)\C=C)n4
OpenEye OEToolkits 2.0.6CC(C)(C=C)c1c(c2ccccc2[nH]1)Cc3c[n+]4c(c(n3)[O-])CC=C4
Name:3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate
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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