SEQ2FUN

BioLiP

PDB CCD ID: FIE
Number of entries in BioLiP: 2
Chemical formula: C24 H22 Cl F N4 O3 S
InChI: InChI=1S/C24H22ClFN4O3S/c25-21-13-19(28-34(26,32)30-14-18-7-4-10-27-22(18)15-30)8-9-20(21)24(31)29-11-12-33-23(16-29)17-5-2-1-3-6-17/h1-10,13,23H,11-12,14-16H2/t23-,34-/m1/s1
InChIKey: PGHSSRGHLFIKLE-GRMGDBHTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2CN(CCO2)C(=O)c3ccc(cc3Cl)N=[S@@](=O)(N4Cc5cccnc5C4)F
CACTVS 3.385F[S](=O)(=Nc1ccc(c(Cl)c1)C(=O)N2CCO[CH](C2)c3ccccc3)N4Cc5cccnc5C4
CACTVS 3.385F[S@@](=O)(=Nc1ccc(c(Cl)c1)C(=O)N2CCO[C@H](C2)c3ccccc3)N4Cc5cccnc5C4
ACDLabs 12.01O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2Cc3cccnc3C2)cc1Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CN(CCO2)C(=O)c3ccc(cc3Cl)N=S(=O)(N4Cc5cccnc5C4)F
Name:(S~6~S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride
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).