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BioLiP

PDB CCD ID: A1IA1
Number of entries in BioLiP: 1
Chemical formula: C22 H20 Cl N3 O3
InChI: InChI=1S/C22H20ClN3O3/c23-15-2-3-18-16(10-15)17(11-24-18)13-5-7-26(8-6-13)22(28)14-1-4-20-19(9-14)25-21(27)12-29-20/h1-4,9-11,13,24H,5-8,12H2,(H,25,27)
InChIKey: NRFBMOTXWSHNOV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2[nH]cc(C3CCN(CC3)C(=O)c4ccc5OCC(=O)Nc5c4)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CCC(CC3)c4c[nH]c5c4cc(cc5)Cl)NC(=O)CO2
Name:6-[4-(5-chloranyl-1~{H}-indol-3-yl)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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