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BioLiP

PDB CCD ID: D7G
Number of entries in BioLiP: 1
Chemical formula: C25 H37 N3 O7
InChI: InChI=1S/C25H37N3O7/c1-17(2)15-21(28-25(32)35-14-13-34-12-11-33-3)23(30)27-20(16-18-7-5-4-6-8-18)22(29)24(31)26-19-9-10-19/h4-8,17,19-21H,9-16H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21-/m0/s1
InChIKey: PMEQLUMDXFJNRY-SFTDATJTSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(C(=O)NC1CC1)C(NC(=O)C(NC(=O)OCCOCCOC)CC(C)C)Cc2ccccc2
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC
CACTVS 3.341COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2
CACTVS 3.341COCCOCCOC(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccccc1)C(=O)C(=O)NC2CC2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC
Name:((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXOPROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-METHOXY-3-OXAPENTYL ESTER;
SNJ-1945
ChEMBL: CHEMBL475920
ZINC: ZINC000013981589
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)(download the PDF file).
  • 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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