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BioLiP

PDB CCD ID: 22E
Number of entries in BioLiP: 1
Chemical formula: C24 H18 N2 O3
InChI: InChI=1S/C24H18N2O3/c1-13-17-10-11-25-23(27)21(17)14(2)20-18-12-16(8-9-19(18)26-22(13)20)29-24(28)15-6-4-3-5-7-15/h3-12,21H,1-2H3,(H,25,27)/t21-/m0/s1
InChIKey: WTDCOWKJENHJKG-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1=C2c3cc(OC(=O)c4ccccc4)ccc3N=C2C(=C5C=CNC(=O)[CH]15)C
OpenEye OEToolkits 1.7.6CC1=C2c3cc(ccc3N=C2C(=C4C1C(=O)NC=C4)C)OC(=O)c5ccccc5
ACDLabs 12.01O=C(Oc4cc3c(N=C2C(=C1C=CNC(=O)C1C(=C23)C)C)cc4)c5ccccc5
CACTVS 3.370CC1=C2c3cc(OC(=O)c4ccccc4)ccc3N=C2C(=C5C=CNC(=O)[C@@H]15)C
Name:5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazol-9-yl benzoate
ZINC: ZINC000095921056
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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