SEQ2FUN

BioLiP

PDB CCD ID: KQ8
Number of entries in BioLiP: 2
Chemical formula: C15 H26 N4 O7 S2
InChI: InChI=1S/C15H26N4O7S2/c1-6-11(10(7(2)20)14(21)22)19-12(15(23)24)13(6)27-9-3-8(17-5-9)4-18-28(16,25)26/h6-11,17-20H,3-5H2,1-2H3,(H,21,22)(H,23,24)(H2,16,25,26)/t6-,7-,8+,9+,10-,11+/m1/s1
InChIKey: DGCDKVKIMXIBKA-ZBJKAAEASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O)[C@H]([C@H]1NC(=C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O)C(O)=O
CACTVS 3.385C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1C(NC(=C1SC2CC(NC2)CNS(=O)(=O)N)C(=O)O)C(C(C)O)C(=O)O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H](NC(=C1S[C@H]2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O
Name:(2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-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).