SEQ2FUN

BioLiP

PDB CCD ID: A1IJX
Number of entries in BioLiP: 2
Chemical formula: C19 H30 N4 O8
InChI: InChI=1S/C19H30N4O8/c1-10(16(26)23-9-3-5-13(23)18(28)29)21-15(19(30)31)12-4-2-8-22(12)17(27)11(20)6-7-14(24)25/h10-13,15,21H,2-9,20H2,1H3,(H,24,25)(H,28,29)(H,30,31)/t10-,11-,12-,13-,15-/m0/s1
InChIKey: IGMKHUYAVWRMEJ-CXOVXGEYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O
OpenEye OEToolkits 2.0.7CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(CCC(=O)O)N)C(=O)O
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)N)C(=O)O
CACTVS 3.385C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O
Name:(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;
3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannose;
3,4-di-O-acetyl-6-O-sulfamoyl-D-mannose;
3,4-di-O-acetyl-6-O-sulfamoyl-mannose
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).