SEQ2FUN

BioLiP

PDB CCD ID: KKO
Number of entries in BioLiP: 4
Chemical formula: C23 H22 Cl2 N4 O3 S
InChI: InChI=1S/C23H22Cl2N4O3S/c1-32-21-6-7-26-13-17(21)23(31)28-8-9-29(15-4-5-18(24)19(25)11-15)20(14-28)22(30)27-12-16-3-2-10-33-16/h2-7,10-11,13,20H,8-9,12,14H2,1H3,(H,27,30)/t20-/m0/s1
InChIKey: XAKMNISRDIXWHA-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccncc1C(=O)N2CCN([C@@H](C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)Cl
OpenEye OEToolkits 2.0.7COc1ccncc1C(=O)N2CCN(C(C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)Cl
CACTVS 3.385COc1ccncc1C(=O)N2CCN([CH](C2)C(=O)NCc3sccc3)c4ccc(Cl)c(Cl)c4
CACTVS 3.385COc1ccncc1C(=O)N2CCN([C@@H](C2)C(=O)NCc3sccc3)c4ccc(Cl)c(Cl)c4
Name:(2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-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).