SEQ2FUN

BioLiP

PDB CCD ID: SOK
Number of entries in BioLiP: 1
Chemical formula: C16 H15 Cl N2 O
InChI: InChI=1S/C16H15ClN2O/c1-9-15-11(4-2-3-5-14(15)20)16(19-9)12-8-10(18)6-7-13(12)17/h2-3,6-8,19H,4-5,18H2,1H3
InChIKey: NHRQHOMIYFOZIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(c2CC=CCC(=O)c12)c3cc(N)ccc3Cl
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)c3cc(ccc3Cl)N)CC=CCC2=O
Name:3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one
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).