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BioLiP

PDB CCD ID: 0S3
Number of entries in BioLiP: 2
Chemical formula: C21 H30 N2 O3 S
InChI: InChI=1S/C21H30N2O3S/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26/h13-15H,7-10H2,1-6H3,(H,25,26)/t14-,15-
InChIKey: LATMUSXHHVOIII-SHTZXODSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@H]1CC[C@@H](CC1)C(=O)N(N(C)C)c2cc(sc2C(O)=O)C#CC(C)(C)C
ACDLabs 12.01O=C(N(N(C)C)c1cc(C#CC(C)(C)C)sc1C(=O)O)C2CCC(C)CC2
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)N(C)C
CACTVS 3.370C[CH]1CC[CH](CC1)C(=O)N(N(C)C)c2cc(sc2C(O)=O)C#CC(C)(C)C
Name:5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid
ChEMBL: CHEMBL2041670
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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