SEQ2FUN

BioLiP

PDB CCD ID: JXJ
Number of entries in BioLiP: 2
Chemical formula: C14 H19 N5 O9 S2
InChI: InChI=1S/C14H19N5O9S2/c1-13(2,19-28-30(24,25)26)8(5-20)17-10(21)9(7-6-29-12(15)16-7)18-27-14(3-4-14)11(22)23/h5-6,8,19H,3-4H2,1-2H3,(H2,15,16)(H,17,21)(H,22,23)(H,24,25,26)/b18-9-/t8-/m1/s1
InChIKey: IGCRMLSJLQPZRL-ZWJKEBRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NOC1(CC1)C(O)=O)c2csc(N)n2)C=O
OpenEye OEToolkits 2.0.7CC(C)([C@@H](C=O)NC(=O)/C(=N\OC1(CC1)C(=O)O)/c2csc(n2)N)NOS(=O)(=O)O
OpenEye OEToolkits 2.0.7CC(C)(C(C=O)NC(=O)C(=NOC1(CC1)C(=O)O)c2csc(n2)N)NOS(=O)(=O)O
CACTVS 3.385CC(C)(NO[S](O)(=O)=O)[C@H](NC(=O)\C(=N/OC1(CC1)C(O)=O)c2csc(N)n2)C=O
Name:1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).