SEQ2FUN

BioLiP

PDB CCD ID: 4O6
Number of entries in BioLiP: 1
Chemical formula: C19 H24 Cl N3 O5 S
InChI: InChI=1S/C19H24ClN3O5S/c1-14(18(24)22-9-11-28-12-10-22)23-8-6-17(19(23)25)21-29(26,27)13-7-15-2-4-16(20)5-3-15/h2-5,7,13-14,17,21H,6,8-12H2,1H3/b13-7+/t14-,17-/m0/s1
InChIKey: DNCVZNVETAOAJO-PPYZAHLJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)/C=C/c3ccc(cc3)Cl
ACDLabs 12.01O=C(N1CCOCC1)C(N3C(=O)C(NS(=O)(=O)\C=C\c2ccc(Cl)cc2)CC3)C
CACTVS 3.385C[CH](N1CC[CH](N[S](=O)(=O)C=Cc2ccc(Cl)cc2)C1=O)C(=O)N3CCOCC3
CACTVS 3.385C[C@H](N1CC[C@H](N[S](=O)(=O)\C=C\c2ccc(Cl)cc2)C1=O)C(=O)N3CCOCC3
OpenEye OEToolkits 1.9.2CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)C=Cc3ccc(cc3)Cl
Name:(E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide;
GTC000406
ChEMBL: CHEMBL223891
ZINC: ZINC000014965153
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).