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BioLiP

PDB CCD ID: EL1
Number of entries in BioLiP: 2
Chemical formula: C24 H24 Br N3 O5 S2
InChI: InChI=1S/C24H24BrN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)/t16-/m1/s1
InChIKey: YDBFEELXWGATBW-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNC(=O)c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4NS(=O)(=O)C
OpenEye OEToolkits 1.9.2CNC(=O)c1ccc(cc1O[C@@H]2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4NS(=O)(=O)C
CACTVS 3.385CNC(=O)c1ccc(cc1O[CH]2CCN(C2)C(=O)c3sc(Br)cc3)c4ccccc4N[S](C)(=O)=O
CACTVS 3.385CNC(=O)c1ccc(cc1O[C@@H]2CCN(C2)C(=O)c3sc(Br)cc3)c4ccccc4N[S](C)(=O)=O
ACDLabs 12.01CNC(=O)c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4NS(=O)(C)=O
Name:3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide
ChEMBL: CHEMBL3623144
ZINC: ZINC000263621257
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)(download the PDF file).
  • 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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