SEQ2FUN

BioLiP

PDB CCD ID: A1CI0
Number of entries in BioLiP: 2
Chemical formula: C27 H26 Cl2 F2 N4 O4
InChI: InChI=1S/C27H26Cl2F2N4O4/c1-39-10-2-9-33-25(37)8-7-22-26(17-5-4-16(28)12-21(17)31)18(14-34-22)27(38)35-23(13-24(32)36)15-3-6-20(30)19(29)11-15/h3-8,11-12,14,23,34H,2,9-10,13H2,1H3,(H2,32,36)(H,33,37)(H,35,38)/b8-7+/t23-/m0/s1
InChIKey: LYOVEJQNXMPQIE-MNQSQUENSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COCCCNC(=O)/C=C/c1c(c(c[nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl
CACTVS 3.385COCCCNC(=O)/C=C/c1[nH]cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F
ACDLabs 14.52O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCCOC)c1c1ccc(Cl)cc1F
OpenEye OEToolkits 3.1.0.0COCCCNC(=O)C=Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl
CACTVS 3.385COCCCNC(=O)C=Cc1[nH]cc(C(=O)N[CH](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(3-methoxypropyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-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).