SEQ2FUN

BioLiP

PDB CCD ID: A1CR9
Number of entries in BioLiP: 2
Chemical formula: C24 H17 Cl2 F2 N5 O2
InChI: InChI=1S/C24H17Cl2F2N5O2/c25-14-2-3-15(19(28)6-14)22-16(10-32-23(22)13-8-30-11-31-9-13)24(35)33-20(7-21(29)34)12-1-4-18(27)17(26)5-12/h1-6,8-11,20,32H,7H2,(H2,29,34)(H,33,35)/t20-/m0/s1
InChIKey: FSZLXSAHCMJIRL-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)c4cncnc4)Cl)F
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)c4cncnc4)Cl)F
CACTVS 3.385NC(=O)C[CH](NC(=O)c1c[nH]c(c2cncnc2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4
ACDLabs 14.52O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(c1c1ccc(Cl)cc1F)c1cncnc1
CACTVS 3.385NC(=O)C[C@H](NC(=O)c1c[nH]c(c2cncnc2)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-(pyrimidin-5-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).