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BioLiP

PDB CCD ID: Y9X
Number of entries in BioLiP: 4
Chemical formula: C27 H30 N6 O2
InChI: InChI=1S/C27H30N6O2/c1-4-8-19-16-20(22-9-6-7-10-23(22)26-30-32-33-31-26)17-24(25(19)35-15-5-2)29-27(34)28-21-13-11-18(3)12-14-21/h6-7,9-14,16-17H,4-5,8,15H2,1-3H3,(H2,28,29,34)(H,30,31,32,33)
InChIKey: UCPMUXOPKQHTIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCOc1c(CCC)cc(cc1NC(=O)Nc2ccc(C)cc2)c3ccccc3c4[nH]nnn4
OpenEye OEToolkits 2.0.7CCCc1cc(cc(c1OCCC)NC(=O)Nc2ccc(cc2)C)c3ccccc3c4[nH]nnn4
ACDLabs 12.01Cc1ccc(cc1)NC(=O)Nc1cc(cc(CCC)c1OCCC)c1ccccc1c1nnn[NH]1
Name:N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea
ChEMBL: CHEMBL5270232
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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