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BioLiP

PDB CCD ID: GSK
Number of entries in BioLiP: 1
Chemical formula: C21 H24 Cl N3 O5 S
InChI: InChI=1S/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3/t14-,19-/m0/s1
InChIKey: ICLOZQFWTRAYPX-LIRRHRJNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCOCC4
ACDLabs 10.04O=C(N1CCOCC1)C(N4C(=O)C(NS(=O)(=O)c3cc2ccc(Cl)cc2cc3)CC4)C
CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl
Name:6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE
ChEMBL: CHEMBL385587
DrugBank: DB07847
ZINC: ZINC000014950061
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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