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BioLiP

PDB CCD ID: 411
Number of entries in BioLiP: 1
Chemical formula: C26 H22 Br N5 O2
InChI: InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
InChIKey: XWWAMKGNSKOVNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)NC(=O)Cn1c(ccc1c2ccc(cc2)NC(=O)c3cccc(c3)Br)c4ccccc4
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccc(cc2)NC(=O)c3cccc(c3)Br)c4ccccc4
ACDLabs 10.04O=C(NC(=[N@H])N)Cn3c(ccc3c2ccc(NC(=O)c1cccc(Br)c1)cc2)c4ccccc4
CACTVS 3.341NC(=N)NC(=O)Cn1c(ccc1c2ccc(NC(=O)c3cccc(Br)c3)cc2)c4ccccc4
Name:3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide
ChEMBL: CHEMBL252189
ZINC: ZINC000029040179
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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