SEQ2FUN

BioLiP

PDB CCD ID: AU0
Number of entries in BioLiP: 1
Chemical formula: C30 H28 Cl4 N4 O4
InChI: InChI=1S/C30H28Cl4N4O4/c1-16(2)42-25-14-19(41-3)6-7-20(25)29-36-27(17-4-8-21(31)23(33)12-17)28(18-5-9-22(32)24(34)13-18)38(29)30(40)37-11-10-35-26(39)15-37/h4-9,12-14,16,27-28H,10-11,15H2,1-3H3,(H,35,39)/t27-,28+/m0/s1
InChIKey: SOQGENPVVRSGAY-WUFINQPMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(c(c4)Cl)Cl)c5ccc(c(c5)Cl)Cl)OC
CACTVS 3.385COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5
OpenEye OEToolkits 3.1.0.0CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(c(c4)Cl)Cl)c5ccc(c(c5)Cl)Cl)OC
CACTVS 3.385COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5
Name:Caylin-1;
4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
ZINC: ZINC000150339663
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).