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BioLiP

PDB CCD ID: L0J
Number of entries in BioLiP: 1
Chemical formula: C14 H22 N4 O4 S
InChI: InChI=1S/C14H22N4O4S/c15-5-8-23(20,21)18-6-3-11(4-7-18)16-14(19)12-9-13(22-17-12)10-1-2-10/h9-11H,1-8,15H2,(H,16,19)
InChIKey: AMCHZZBLDUVCGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3CC3
ACDLabs 12.01C1CN(CCC1NC(=O)c3cc(C2CC2)on3)S(CCN)(=O)=O
CACTVS 3.385NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
Name:N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
ChEMBL: CHEMBL4467253
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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