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BioLiP

PDB CCD ID: 6LD
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N O5
InChI: InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1
InChIKey: DOBNVUFHFMVMDB-BEFAXECRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccc(CC(NC(CCC(=O)O)=O)CC(C)C(O)=O)cc1)c2ccccc2
CACTVS 3.385C[C@H](C[C@@H](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.4C[C@H](C[C@@H](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(=O)O)C(=O)O
CACTVS 3.385C[CH](C[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.4CC(CC(Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(=O)O)C(=O)O
Name:Sacubitrilat;
LBQ657
ChEMBL: CHEMBL417007
DrugBank: DB14127
ZINC: ZINC000001536201
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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