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BioLiP

PDB CCD ID: Q54
Number of entries in BioLiP: 2
Chemical formula: C24 H26 Cl N O3
InChI: InChI=1S/C24H26ClNO3/c25-19-7-8-20-17(11-19)5-2-10-24(20)14-26(13-16-3-1-4-16)21-12-18(23(27)28)6-9-22(21)29-15-24/h6-9,11-12,16H,1-5,10,13-15H2,(H,27,28)/t24-/m0/s1
InChIKey: UZONKUOJBLOPMC-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2OC[C]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)N(C[C@@]3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5
CACTVS 3.385OC(=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
ACDLabs 12.01c5c(Cl)cc4CCCC2(COc1ccc(cc1N(C2)CC3CCC3)C(O)=O)c4c5
Name:(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid
ChEMBL: CHEMBL4515030
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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