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BioLiP

PDB CCD ID: A1IA0
Number of entries in BioLiP: 1
Chemical formula: C21 H22 N2 O3
InChI: InChI=1S/C21H22N2O3/c24-20-14-26-19-7-6-17(13-18(19)22-20)21(25)23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,22,24)
InChIKey: HMRLNXQKADQRFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1COc2ccc(cc2N1)C(=O)N3CCC(CC3)Cc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc4c(c3)NC(=O)CO4
Name:6-[4-(phenylmethyl)piperidin-1-yl]carbonyl-4~{H}-1,4-benzoxazin-3-one
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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