SEQ2FUN

BioLiP

PDB CCD ID: A1CU7
Number of entries in BioLiP: 2
Chemical formula: C27 H24 Cl2 F2 N4 O4
InChI: InChI=1S/C27H24Cl2F2N4O4/c28-16-2-3-17(21(31)12-16)26-18(14-33-22(26)5-6-25(37)35-7-9-39-10-8-35)27(38)34-23(13-24(32)36)15-1-4-20(30)19(29)11-15/h1-6,11-12,14,23,33H,7-10,13H2,(H2,32,36)(H,34,38)/b6-5+/t23-/m0/s1
InChIKey: WBGMOBOOOCZHAR-NFOSPISASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)/C=C/C(=O)N4CCOCC4)Cl)F
ACDLabs 14.52O=C(/C=C/c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCOCC1
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)N4CCOCC4)Cl)F
CACTVS 3.385NC(=O)C[CH](NC(=O)c1c[nH]c(C=CC(=O)N2CCOCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4
CACTVS 3.385NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)N2CCOCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-(morpholin-4-yl)-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).