SEQ2FUN

BioLiP

PDB CCD ID: A9W
Number of entries in BioLiP: 1
Chemical formula: C14 H15 Cl N O
InChI: InChI=1S/C14H14ClNO/c1-9-2-5-14(17)12(6-9)11-4-3-10(8-16)7-13(11)15/h2-7,17H,8,16H2,1H3/p+1
InChIKey: NVQGRPSPOJZMIF-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)c2ccc(cc2Cl)C[NH3+])O
Name:[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
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).