SEQ2FUN

BioLiP

PDB CCD ID: 61E
Number of entries in BioLiP: 1
Chemical formula: C26 H24 Cl N3 O4
InChI: InChI=1S/C26H24ClN3O4/c1-29(2)9-6-10-34-21-13-18-16(12-20(21)31)22-19(30(18)3)11-15(14-7-4-5-8-17(14)27)23-24(22)26(33)28-25(23)32/h4-5,7-8,11-13,31H,6,9-10H2,1-3H3,(H,28,32,33)
InChIKey: ZWRDUCSPTGMSHB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1c2cc(c3c(c2c4c1cc(c(c4)O)OCCCN(C)C)C(=O)NC3=O)c5ccccc5Cl
CACTVS 3.341CN(C)CCCOc1cc2n(C)c3cc(c4ccccc4Cl)c5C(=O)NC(=O)c5c3c2cc1O
ACDLabs 10.04Clc1ccccc1c4c5c(c3c2cc(O)c(OCCCN(C)C)cc2n(c3c4)C)C(=O)NC5=O
Name:4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
ChEMBL: CHEMBL410261
ZINC: ZINC000016052879
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).