SEQ2FUN

BioLiP

PDB CCD ID: K40
Number of entries in BioLiP: 4
Chemical formula: C11 H8 Cl2 N2 O
InChI: InChI=1S/C11H8Cl2N2O/c12-6-1-2-7(13)10-8(6)5-3-4-14-11(16)9(5)15-10/h1-2,15H,3-4H2,(H,14,16)
InChIKey: VJUGVVOGVWAGRV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NCCc2c1[NH]c1c(Cl)ccc(Cl)c12
CACTVS 3.385Clc1ccc(Cl)c2c3CCNC(=O)c3[nH]c12
OpenEye OEToolkits 2.0.7c1cc(c2c(c1Cl)c3c([nH]2)C(=O)NCC3)Cl
Name:5,8-dichloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one
ChEMBL: CHEMBL1345945
ZINC: ZINC000000077281
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).