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BioLiP

PDB CCD ID: 52E
Number of entries in BioLiP: 2
Chemical formula: C24 H26 Cl F N4 O5
InChI: InChI=1S/C24H26ClFN4O5/c1-30(23(33)28-12-17-7-4-8-20(26)22(17)25)18(10-19(32)13-31)14-35-24(34)29-21-9-15-5-2-3-6-16(15)11-27-21/h2-9,11,18-19,31-32H,10,12-14H2,1H3,(H,28,33)(H,27,29,34)/t18-,19+/m0/s1
InChIKey: HLEXQOJKMXKUKE-RBUKOAKNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN([CH](COC(=O)Nc1cc2ccccc2cn1)C[CH](O)CO)C(=O)NCc3cccc(F)c3Cl
OpenEye OEToolkits 1.9.2CN(C(CC(CO)O)COC(=O)Nc1cc2ccccc2cn1)C(=O)NCc3cccc(c3Cl)F
OpenEye OEToolkits 1.9.2CN([C@@H](C[C@H](CO)O)COC(=O)Nc1cc2ccccc2cn1)C(=O)NCc3cccc(c3Cl)F
ACDLabs 12.01N(C(N(C(CC(CO)O)COC(Nc1ncc2c(c1)cccc2)=O)C)=O)Cc3c(c(ccc3)F)Cl
CACTVS 3.385CN([C@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](O)CO)C(=O)NCc3cccc(F)c3Cl
Name:4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy-5-O-(isoquinolin-3-ylcarbamoyl)-D-erythro-pentitol
ZINC: ZINC000113319118
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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