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BioLiP

PDB CCD ID: LOJ
Number of entries in BioLiP: 1
Chemical formula: C21 H21 Cl2 N O3
InChI: InChI=1S/C21H21Cl2NO3/c22-16-5-6-17(18(23)9-16)15-11-24(10-13-2-1-3-13)19-8-14(21(25)26)4-7-20(19)27-12-15/h4-9,13,15H,1-3,10-12H2,(H,25,26)/t15-/m0/s1
InChIKey: FLTAOBQLOVJBJL-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)N(C[C@@H](CO2)c3ccc(cc3Cl)Cl)CC4CCC4
CACTVS 3.385OC(=O)c1ccc2OC[C@H](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl
CACTVS 3.385OC(=O)c1ccc2OC[CH](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)N(CC(CO2)c3ccc(cc3Cl)Cl)CC4CCC4
ACDLabs 12.01c4c(c(C1COc3ccc(cc3N(C1)CC2CCC2)C(O)=O)ccc4Cl)Cl
Name:(3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid
ChEMBL: CHEMBL4533049
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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