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BioLiP

PDB CCD ID: 894
Number of entries in BioLiP: 2
Chemical formula: C17 H24 Cl N3 O5 S2
InChI: InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
InChIKey: IAUZEBLXCOCAFL-JSGCOSHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)CCc3ccc(s3)Cl
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)CCc3ccc(s3)Cl
ACDLabs 10.04Clc1sc(cc1)CCS(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
Name:2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE
ChEMBL: CHEMBL391737
DrugBank: DB07277
ZINC: ZINC000016052247
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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