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BioLiP

PDB CCD ID: WII
Number of entries in BioLiP: 16
Chemical formula: C21 H25 N3 O4 S
InChI: InChI=1S/C21H25N3O4S/c1-21(2,3)20-22-16(24-28-20)15-13-7-4-5-10-14(13)29-18(15)23-17(25)11-8-6-9-12(11)19(26)27/h4-10H2,1-3H3,(H,23,25)(H,26,27)
InChIKey: ZXVOGITXGGTCJD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C(CCC4)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(no1)c2c3c(sc2NC(=O)C4=C(CCC4)C(=O)O)CCCC3
ACDLabs 12.01O=C(O)C=1CCCC=1C(=O)Nc1sc2CCCCc2c1c1nc(on1)C(C)(C)C
Name:2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-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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