SEQ2FUN

BioLiP

PDB CCD ID: A1ITV
Number of entries in BioLiP: 1
Chemical formula: C26 H18 Cl N3 O4
InChI: InChI=1S/C26H18ClN3O4/c27-16-4-3-5-18(12-16)30(25(33)21-13-23(31)20-7-2-1-6-19(20)21)17-10-8-15(9-11-17)22-14-28-26(34)29-24(22)32/h1-12,14,21H,13H2,(H2,28,29,32,34)/t21-/m1/s1
InChIKey: WUIFAQSQLPAHRA-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(CC2=O)C(=O)N(c3ccc(cc3)C4=CNC(=O)NC4=O)c5cccc(c5)Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@@H](CC2=O)C(=O)N(c3ccc(cc3)C4=CNC(=O)NC4=O)c5cccc(c5)Cl
CACTVS 3.385Clc1cccc(c1)N(C(=O)[CH]2CC(=O)c3ccccc23)c4ccc(cc4)C5=CNC(=O)NC5=O
CACTVS 3.385Clc1cccc(c1)N(C(=O)[C@@H]2CC(=O)c3ccccc23)c4ccc(cc4)C5=CNC(=O)NC5=O
Name:(1~{R})-~{N}-[4-[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-5-yl]phenyl]-~{N}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide;
(1R)-N-(3-chlorophenyl)-N-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-3-oxo-indane-1-carboxamide
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).