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BioLiP

PDB CCD ID: 347
Number of entries in BioLiP: 4
Chemical formula: C22 H31 N3 O6 S
InChI: InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
InChIKey: RXFCFGLSOUOCEA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
CACTVS 3.341CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
ACDLabs 10.04O=S(=O)(c1ccc(NCC#CC)cc1)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2
Name:TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE
ChEMBL: CHEMBL236573
DrugBank: DB07013
ZINC: ZINC000028861972
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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