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BioLiP

PDB CCD ID: Q57
Number of entries in BioLiP: 2
Chemical formula: C25 H28 Cl N O4
InChI: InChI=1S/C25H28ClNO4/c26-19-7-8-20-17(11-19)5-2-10-25(20)14-27(13-16-3-1-4-16)21-12-18(23(28)24(29)30)6-9-22(21)31-15-25/h6-9,11-12,16,23,28H,1-5,10,13-15H2,(H,29,30)/t23-,25+/m1/s1
InChIKey: COMWCPYAPXFWGY-NOZRDPDXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c5c(Cl)cc4c(C2(COc1ccc(C(O)C(O)=O)cc1N(C2)CC3CCC3)CCC4)c5
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(C(=O)O)O)N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5
OpenEye OEToolkits 2.0.7c1cc2c(cc1[C@H](C(=O)O)O)N(C[C@@]3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5
CACTVS 3.385O[C@@H](C(O)=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
CACTVS 3.385O[CH](C(O)=O)c1ccc2OC[C]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
Name:(2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid
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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