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BioLiP

PDB CCD ID: 4H4
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N5 O4 S
InChI: InChI=1S/C12H13N5O4S/c13-11-10(16-21-17-11)12(18)15-9-5-8(9)6-1-3-7(4-2-6)22(14,19)20/h1-4,8-9H,5H2,(H2,13,17)(H,15,18)(H2,14,19,20)/t8-,9+/m1/s1
InChIKey: ZXELRJOXFOOICP-BDAKNGLRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(ccc(c1)S(N)(=O)=O)C2CC2NC(c3c(N)non3)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1C2CC2NC(=O)c3c(non3)N)S(=O)(=O)N
CACTVS 3.385Nc1nonc1C(=O)N[CH]2C[CH]2c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1[C@H]2C[C@@H]2NC(=O)c3c(non3)N)S(=O)(=O)N
CACTVS 3.385Nc1nonc1C(=O)N[C@H]2C[C@@H]2c3ccc(cc3)[S](N)(=O)=O
Name:4-amino-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide
ZINC: ZINC000584905074
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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