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BioLiP

PDB CCD ID: U05
Number of entries in BioLiP: 3
Chemical formula: C15 H14 N4 O3
InChI: InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3
InChIKey: YCFJZPGDTZVVSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c2ccc3N(C(=O)c1cccnc1N(c3c2)CC)C
CACTVS 3.341CCN1c2cc(ccc2N(C)C(=O)c3cccnc13)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCN1c2cc(ccc2N(C(=O)c3c1nccc3)C)[N+](=O)[O-]
Name:6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE;
1051U91
ChEMBL: CHEMBL71927
DrugBank: DB08665
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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