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BioLiP

PDB CCD ID: 6JT
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N3 O4
InChI: InChI=1S/C20H23N3O4/c24-19(22-25)11-14(9-13-5-1-2-6-13)20-21-18(23-27-20)10-15-12-26-17-8-4-3-7-16(15)17/h3-4,7-8,12-14,25H,1-2,5-6,9-11H2,(H,22,24)/t14-/m1/s1
InChIKey: CCFPWVUEYLWVCR-CQSZACIVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(C(CC(c1nc(no1)Cc2c3c(oc2)cccc3)CC4CCCC4)=O)O
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(co2)Cc3nc(on3)C(CC4CCCC4)CC(=O)NO
CACTVS 3.385ONC(=O)C[CH](CC1CCCC1)c2onc(Cc3coc4ccccc34)n2
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(co2)Cc3nc(on3)[C@H](CC4CCCC4)CC(=O)NO
CACTVS 3.385ONC(=O)C[C@@H](CC1CCCC1)c2onc(Cc3coc4ccccc34)n2
Name:(3R)-3-{3-[(1-benzofuran-3-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-cyclopentyl-N-hydroxybutanamide
ZINC: ZINC000584904682
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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