SEQ2FUN

BioLiP

PDB CCD ID: A1CVQ
Number of entries in BioLiP: 2
Chemical formula: C28 H24 Cl2 F2 N4 O2
InChI: InChI=1S/C28H24Cl2F2N4O2/c29-18-5-6-19(23(32)15-18)27-20(16-34-25(27)8-9-26(37)36-12-2-1-3-13-36)28(38)35-24(10-11-33)17-4-7-22(31)21(30)14-17/h4-9,14-16,24,34H,1-3,10,12-13H2,(H,35,38)/b9-8+/t24-/m0/s1
InChIKey: JRFYWQJVRXXZON-KDLSMAQYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1Cl)[CH](CC#N)NC(=O)c2c[nH]c(C=CC(=O)N3CCCCC3)c2c4ccc(Cl)cc4F
CACTVS 3.385Fc1ccc(cc1Cl)[C@H](CC#N)NC(=O)c2c[nH]c(/C=C/C(=O)N3CCCCC3)c2c4ccc(Cl)cc4F
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1C(CC#N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)N4CCCCC4)Cl)F
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1[C@H](CC#N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)/C=C/C(=O)N4CCCCC4)Cl)F
ACDLabs 14.52O=C(/C=C/c1[NH]cc(C(=O)NC(CC#N)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCCCC1
Name:(4P)-4-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-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).