SEQ2FUN

BioLiP

PDB CCD ID: 48W
Number of entries in BioLiP: 1
Chemical formula: C23 H27 Cl N4 O5 S
InChI: InChI=1S/C23H27ClN4O5S/c1-15(22(30)27-9-8-21(29)26(2)11-12-27)28-10-7-20(23(28)31)25-34(32,33)19-6-4-16-13-18(24)5-3-17(16)14-19/h3-6,13-15,20,25H,7-12H2,1-2H3/t15-,20-/m0/s1
InChIKey: USQCUKQZXOWUDF-YWZLYKJASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C(=O)N1CCC(=O)N(CC1)C)N2CCC(C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N1CCC(=O)N(CC1)C)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl
CACTVS 3.385C[CH](N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCN(C)C(=O)CC4
CACTVS 3.385C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCN(C)C(=O)CC4
ACDLabs 12.01O=C4N(C)CCN(C(=O)C(N3C(=O)C(NS(=O)(=O)c2cc1ccc(Cl)cc1cc2)CC3)C)CC4
Name:6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulf onamide;
GTC000398
ZINC: ZINC000033991173
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).