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BioLiP

PDB CCD ID: 42G
Number of entries in BioLiP: 3
Chemical formula: C21 H29 N3 O5 S
InChI: InChI=1S/C21H29N3O5S/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(H2,22,27,28)/t18-/m1/s1
InChIKey: GSFLHNJHWSDSTE-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)NCC(COc1ccc(cc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N)O
CACTVS 3.385CC(C)NC[CH](O)COc1ccc(cc1)C(=O)NCCc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)NC[C@H](COc1ccc(cc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N)O
CACTVS 3.385CC(C)NC[C@@H](O)COc1ccc(cc1)C(=O)NCCc2ccc(cc2)[S](N)(=O)=O
ACDLabs 12.01c1(S(=O)(=O)N)ccc(cc1)CCNC(=O)c2ccc(cc2)OCC(O)CNC(C)C
Name:4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide;
aryloxy-2-hydroxypropylammine sulfonamide
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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