SEQ2FUN

BioLiP

PDB CCD ID: EK6
Number of entries in BioLiP: 2
Chemical formula: C27 H26 Cl2 F N5 O4
InChI: InChI=1S/C27H26Cl2FN5O4/c1-2-39-25(37)13-31-10-17-4-3-15(7-20(17)28)19-12-33-35-26(19)18-9-23(32-11-18)27(38)34-24(14-36)16-5-6-22(30)21(29)8-16/h3-9,11-12,24,31-32,36H,2,10,13-14H2,1H3,(H,33,35)(H,34,38)/t24-/m1/s1
InChIKey: VVRLXUNPTACSJC-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3c[nH]c(c3)C(=O)N[CH](CO)c4ccc(F)c(Cl)c4
OpenEye OEToolkits 1.7.6CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)Cl)F
OpenEye OEToolkits 1.7.6CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N[C@H](CO)c4ccc(c(c4)Cl)F
CACTVS 3.370CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccc(F)c(Cl)c4
ACDLabs 12.01Fc1ccc(cc1Cl)C(NC(=O)c4cc(c3c(c2cc(Cl)c(cc2)CNCC(=O)OCC)cnn3)cn4)CO
Name:ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate
ZINC: ZINC000071788640
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).