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BioLiP

PDB CCD ID: WJH
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N3 O5 S
InChI: InChI=1S/C20H21N3O5S/c24-17(11-7-8-27-9-13(11)20(25)26)22-19-15(12-3-1-2-4-14(12)29-19)18-21-16(23-28-18)10-5-6-10/h10H,1-9H2,(H,22,24)(H,25,26)
InChIKey: SDROMBPMGRXOSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)C1
ACDLabs 12.01O=C(O)C=1COCCC=1C(=O)Nc1sc2CCCCc2c1c1nc(no1)C1CC1
CACTVS 3.385OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
Name:4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid
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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