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BioLiP

PDB CCD ID: QU0
Number of entries in BioLiP: 4
Chemical formula: C25 H34 N4 O4 S
InChI: InChI=1S/C25H34N4O4S/c1-6-25(2,3)19-12-14-20(15-13-19)34(31,32)28-21(16-18-10-8-7-9-11-18)22(30)17-23-26-24(27-33-23)29(4)5/h7-15,21-22,28,30H,6,16-17H2,1-5H3/t21-,22-/m0/s1
InChIKey: MDDQVOFJDJRHHJ-VXKWHMMOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](Cc3nc(no3)N(C)C)O
CACTVS 3.385CCC(C)(C)c1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)[CH](O)Cc3onc(n3)N(C)C
CACTVS 3.385CCC(C)(C)c1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cc3onc(n3)N(C)C
OpenEye OEToolkits 2.0.7CCC(C)(C)c1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(Cc3nc(no3)N(C)C)O
ACDLabs 12.01CN(C)c1nc(CC(O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(cc2)C(C)(C)CC)on1
Name:N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-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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