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BioLiP

PDB CCD ID: YAA
Number of entries in BioLiP: 1
Chemical formula: C31 H25 N7 O3 S
InChI: InChI=1S/C31H25N7O3S/c1-17(39)33-25-16-19(13-14-32-25)27-26(37-31(38-27)42-2)18-7-5-8-20(15-18)34-30(41)22-10-6-12-24-28(22)36-29(40)21-9-3-4-11-23(21)35-24/h3-16,35H,1-2H3,(H,34,41)(H,36,40)(H,37,38)(H,32,33,39)
InChIKey: LYRJTYBPIGJFCT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1[nH]c(c2cccc(NC(=O)c3cccc4Nc5ccccc5C(=O)Nc34)c2)c(n1)c6ccnc(NC(C)=O)c6
ACDLabs 12.01CC(=O)Nc1nccc(c1)c1nc(SC)[NH]c1c1cc(ccc1)NC(=O)c1cccc2Nc3ccccc3C(=O)Nc12
OpenEye OEToolkits 2.0.7CC(=O)Nc1cc(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)NC(=O)c4cccc5c4NC(=O)c6ccccc6N5
Name:N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-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).
  • 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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