SEQ2FUN

BioLiP

PDB CCD ID: SE8
Number of entries in BioLiP: 1
Chemical formula: C16 H24 N4 O11
InChI: InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1
InChIKey: SIAZVTIHOHTZDD-PWJLMRLQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O
CACTVS 3.370N[CH](CNC(=O)C[C](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CNC(=O)C[C@@](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01O=C(NCC(C(=O)O)N)CC(O)(C(=O)O)CC(=O)NCCNC(=O)CCC(=O)C(=O)O
OpenEye OEToolkits 1.7.0C(CC(=O)NCCNC(=O)CC(CC(=O)NCC(C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O
Name:5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid;
Staphyloferrin B
ZINC: ZINC000014714810
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).