SEQ2FUN

BioLiP

PDB CCD ID: A1H8A
Number of entries in BioLiP: 1
Chemical formula: C21 H19 F N6 O2 S
InChI: InChI=1S/C21H19FN6O2S/c22-13-7-5-12(6-8-13)9-25-18(29)17-15-3-1-2-4-16(15)19(30)28(17)11-14-10-26-21(31-14)27-20(23)24/h1-8,10,17H,9,11H2,(H,25,29)(H4,23,24,26,27)/t17-/m0/s1
InChIKey: NPRBZWLUWCOAHM-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)Nc1sc(CN2[CH](C(=O)NCc3ccc(F)cc3)c4ccccc4C2=O)cn1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(N(C2=O)Cc3cnc(s3)NC(=N)N)C(=O)NCc4ccc(cc4)F
CACTVS 3.385NC(=N)Nc1sc(CN2[C@H](C(=O)NCc3ccc(F)cc3)c4ccccc4C2=O)cn1
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\Nc1ncc(s1)CN2[C@@H](c3ccccc3C2=O)C(=O)NCc4ccc(cc4)F
Name:(1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-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).