SEQ2FUN

BioLiP

PDB CCD ID: A1CDA
Number of entries in BioLiP: 2
Chemical formula: C14 H25 N5 O4
InChI: InChI=1S/C14H25N5O4/c20-13(9-17-22)15-5-2-8-19-7-1-3-12(11-19)4-6-16-14(21)10-18-23/h9-10,12,22-23H,1-8,11H2,(H,15,20)(H,16,21)/b17-9+,18-10+/t12-/m1/s1
InChIKey: KZXNYUVBCIGYGX-RBXMFNTFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C1CC(CN(C1)CCCNC(=O)C=NO)CCNC(=O)C=NO
CACTVS 3.385ON=CC(=O)NCCCN1CCC[CH](CCNC(=O)C=NO)C1
OpenEye OEToolkits 3.1.0.0C1C[C@@H](CN(C1)CCCNC(=O)/C=N/O)CCNC(=O)/C=N/O
CACTVS 3.385O/N=C/C(=O)NCCCN1CCC[C@H](CCNC(=O)/C=N/O)C1
ACDLabs 14.52O\N=C\C(=O)NCCC1CCCN(CCCNC(=O)\C=N\O)C1
Name:(2E)-2-(hydroxyimino)-N-{3-[(3R)-3-(2-{[(2E)-2-(hydroxyimino)acetyl]amino}ethyl)piperidin-1-yl]propyl}acetamide
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).