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BioLiP

PDB CCD ID: V2I
Number of entries in BioLiP: 2
Chemical formula: C14 H17 N3 O5 S
InChI: InChI=1S/C14H17N3O5S/c1-3-22-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(7-5-9)23(15,20)21/h4-7,12H,3H2,1-2H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1
InChIKey: SRHRLXJWAANTMZ-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)C1=C(NC(=O)NC1c2ccc(cc2)S(=O)(=O)N)C
OpenEye OEToolkits 2.0.7CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(cc2)S(=O)(=O)N)C
CACTVS 3.385CCOC(=O)C1=C(C)NC(=O)N[CH]1c2ccc(cc2)[S](N)(=O)=O
CACTVS 3.385CCOC(=O)C1=C(C)NC(=O)N[C@H]1c2ccc(cc2)[S](N)(=O)=O
Name:ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate
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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