SEQ2FUN

BioLiP

PDB CCD ID: T82
Number of entries in BioLiP: 2
Chemical formula: C16 H15 Br Cl N3 O2
InChI: InChI=1S/C16H15BrClN3O2/c17-14-6-10(4-5-15(14)22)9-20-21-16(23)13(8-19)11-2-1-3-12(18)7-11/h1-7,9,13,22H,8,19H2,(H,21,23)/b20-9+/t13-/m1/s1
InChIKey: NCMIGNFSEKGWIC-PCQWDSEFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C(CN)C(=O)NN=Cc2ccc(c(c2)Br)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)[C@@H](CN)C(=O)N/N=C/c2ccc(c(c2)Br)O
CACTVS 3.385NC[C@@H](C(=O)N\N=C\c1ccc(O)c(Br)c1)c2cccc(Cl)c2
Name:(S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium;
(2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide
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).