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BioLiP

PDB CCD ID: 6HK
Number of entries in BioLiP: 1
Chemical formula: C20 H18 N4 O3
InChI: InChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26)
InChIKey: VHPMIVHLGSAOKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1cncc1c2ccc3c(c2)Nc4ccc(cc4NC3=O)CC(=O)OC
ACDLabs 12.01O=C(OC)Cc3cc4NC(=O)c2c(cc(c1cncn1C)cc2)Nc4cc3
CACTVS 3.370COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)c4cncn4C
Name:methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
ChEMBL: CHEMBL550073
ZINC: ZINC000043016401
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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