SEQ2FUN

BioLiP

PDB CCD ID: A1A7Q
Number of entries in BioLiP: 1
Chemical formula: C31 H33 Cl N8 O2
InChI: InChI=1S/C31H33ClN8O2/c1-19-8-10-22(11-9-19)40-25(17-24(38-40)31(2,3)4)35-30(41)34-21-7-5-6-20(16-21)23-18-33-27-26(23)28(37-29(32)36-27)39-12-14-42-15-13-39/h5-11,16-18H,12-15H2,1-4H3,(H,33,36,37)(H2,34,35,41)
InChIKey: VXQHOMXMEGBOPZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(c3)c4c[nH]c5nc(Cl)nc(N6CCOCC6)c45)C(C)(C)C
ACDLabs 14.52CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c2c[NH]c3nc(Cl)nc(N4CCOCC4)c23)n(n1)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)c4c[nH]c5c4c(nc(n5)Cl)N6CCOCC6
Name:N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{(3M)-3-[2-chloro-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea
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).