SEQ2FUN

BioLiP

PDB CCD ID: A1CY9
Number of entries in BioLiP: 2
Chemical formula: C27 H22 Cl2 F2 N4 O2
InChI: InChI=1S/C27H22Cl2F2N4O2/c28-17-4-5-18(22(31)14-17)26-19(15-33-24(26)7-8-25(36)35-11-1-2-12-35)27(37)34-23(9-10-32)16-3-6-21(30)20(29)13-16/h3-8,13-15,23,33H,1-2,9,11-12H2,(H,34,37)/b8-7+/t23-/m0/s1
InChIKey: UEAYIXMYXYOLSD-MNQSQUENSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1Cl)[C@H](CC#N)NC(=O)c2c[nH]c(\C=C\C(=O)N3CCCC3)c2c4ccc(Cl)cc4F
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1[C@H](CC#N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)/C=C/C(=O)N4CCCC4)Cl)F
CACTVS 3.385Fc1ccc(cc1Cl)[CH](CC#N)NC(=O)c2c[nH]c(C=CC(=O)N3CCCC3)c2c4ccc(Cl)cc4F
ACDLabs 14.52O=C(/C=C/c1[NH]cc(C(=O)NC(CC#N)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCCC1
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1C(CC#N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)N4CCCC4)Cl)F
Name:(4P)-4-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1E)-3-oxo-3-(pyrrolidin-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).