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BioLiP Library

PDB CCD ID: BV0
Number of entries in BioLiP: 7
Chemical formula: C24 H25 N6 O3
InChI: InChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(20(25)30(22)14-17-7-4-10-33-17)23(31)27-13-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)/p+1/t17-/m1/s1
InChIKey: XPXWHWPEIBBBCJ-QGZVFWFLSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[CH]5CCCO5)c3N=C12
CACTVS 3.385CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]5CCCO5)c3N=C12
OpenEye OEToolkits 2.0.6CC1=CC=CN2C1=Nc3c(cc(c([n+]3CC4CCCO4)N)C(=O)NCc5cccnc5)C2=O
OpenEye OEToolkits 2.0.6CC1=CC=CN2C1=Nc3c(cc(c([n+]3C[C@H]4CCCO4)N)C(=O)NCc5cccnc5)C2=O
Name:6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide
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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