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BioLiP

PDB CCD ID: Y95
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N4 O3
InChI: InChI=1S/C22H22N4O3/c1-13-10-11-16(25-22(29)26-21(23)28)12-19(13)20(27)24-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,24,27)(H4,23,25,26,28,29)/t14-/m1/s1
InChIKey: SIBDGNTYRQIIGV-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)NC(=O)NC(=O)N
CACTVS 3.385C[CH](NC(=O)c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23
CACTVS 3.385C[C@@H](NC(=O)c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC(=O)NC(=O)N
ACDLabs 12.01O=C(NC(Nc1ccc(c(c1)C(NC(C)c2cccc3c2cccc3)=O)C)=O)N
Name:5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
ChEMBL: CHEMBL5197139
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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