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BioLiP

PDB CCD ID: H4R
Number of entries in BioLiP: 1
Chemical formula: C26 H28 N4 O4
InChI: InChI=1S/C26H28N4O4/c1-17(31)26-27-10-12-30(26)14-20-13-24(34-28-20)19-7-4-18(5-8-19)6-9-21-22-15-29(16-23(21)22)11-2-3-25(32)33/h4-5,7-8,10,12-13,17,21-23,31H,2-3,11,14-16H2,1H3,(H,32,33)/t17-,21-,22-,23+/m0/s1
InChIKey: PULUMLQUYYSBOR-KEIZBESESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[CH]5CN(CCCC(O)=O)C[CH]45
OpenEye OEToolkits 2.0.7C[C@@H](c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5[C@@H]4CN(C5)CCCC(=O)O)O
CACTVS 3.385C[C@H](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5CN(CCCC(O)=O)C[C@@H]45
OpenEye OEToolkits 2.0.7CC(c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4C5C4CN(C5)CCCC(=O)O)O
Name:4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
ChEMBL: CHEMBL4798122
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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