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BioLiP

PDB CCD ID: 4G1
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N3 O3
InChI: InChI=1S/C22H23N3O3/c1-15-6-4-7-16(12-15)20(26)23-14-22(10-2-3-11-22)24-21(27)17-8-5-9-19-18(17)13-28-25-19/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,23,26)(H,24,27)
InChIKey: MHXAYWIKTBXLMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4
ACDLabs 12.01c1cc(cc(c1)C)C(=O)NCC2(CCCC2)NC(c4cccc3c4con3)=O
CACTVS 3.385Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34
Name:N-(1-{[(3-methylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
ZINC: ZINC000584904966
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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