SEQ2FUN

BioLiP

PDB CCD ID: A1I44
Number of entries in BioLiP: 0
Chemical formula: C16 H24 N2 O4
InChI: InChI=1S/C16H24N2O4/c1-11-13(9-19)18-10-15(2,20)16(21,22-11)14(17)8-12-6-4-3-5-7-12/h3-7,9,11,13-14,18,20-21H,8,10,17H2,1-2H3/t11-,13-,14+,15-,16+/m1/s1
InChIKey: HWQFJOMNBYFMMA-JZYAIQKZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1O[C@@](O)([C@@H](N)Cc2ccccc2)[C@](C)(O)CN[C@@H]1C=O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H](NC[C@@]([C@@](O1)([C@H](Cc2ccccc2)N)O)(C)O)C=O
OpenEye OEToolkits 2.0.7CC1C(NCC(C(O1)(C(Cc2ccccc2)N)O)(C)O)C=O
CACTVS 3.385C[CH]1O[C](O)([CH](N)Cc2ccccc2)[C](C)(O)CN[CH]1C=O
Name:(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-2-phenyl-ethyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde
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).