SEQ2FUN

BioLiP

PDB CCD ID: M0L
Number of entries in BioLiP: 1
Chemical formula: C31 H30 Cl2 N4 O4
InChI: InChI=1S/C31H30Cl2N4O4/c1-18(2)41-26-17-24(40-4)13-14-25(26)29-35-27(20-5-9-22(32)10-6-20)28(21-7-11-23(33)12-8-21)37(29)31(39)36-16-15-34-30(38)19(36)3/h5-14,17-18,27-28H,3,15-16H2,1-2,4H3,(H,34,38)/t27-,28+/m0/s1
InChIKey: JLTUTZCZAIJXTD-WUFINQPMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3=C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
OpenEye OEToolkits 3.1.0.0CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3=C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
CACTVS 3.385COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc5
CACTVS 3.385COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc5
Name:4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one;
Nutlin-3a analogue;
4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one
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).