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BioLiP

PDB CCD ID: 2RL
Number of entries in BioLiP: 1
Chemical formula: C26 H22 Cl N3 O5
InChI: InChI=1S/C26H22ClN3O5/c1-32-24-14-19-20(15-25(24)33-2)28-10-9-22(19)35-18-7-8-21-23(13-18)34-12-11-30(21)26(31)29-17-5-3-16(27)4-6-17/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)
InChIKey: RNHWXYKRVZUXGO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)OCCN4C(=O)Nc5ccc(cc5)Cl
CACTVS 3.341COc1cc2nccc(Oc3ccc4N(CCOc4c3)C(=O)Nc5ccc(Cl)cc5)c2cc1OC
ACDLabs 10.04Clc1ccc(cc1)NC(=O)N2c5c(OCC2)cc(Oc3c4cc(OC)c(OC)cc4ncc3)cc5
Name:N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE
ChEMBL: CHEMBL270548
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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