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BioLiP

PDB CCD ID: 0ZG
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N4 O3 S
InChI: InChI=1S/C22H28N4O3S/c1-16-8-10-19(11-9-16)30(28,29)25-20(22(27)26-12-3-2-4-13-26)15-17-6-5-7-18(14-17)21(23)24/h5-11,14,20,25H,2-4,12-13,15H2,1H3,(H3,23,24)/t20-/m0/s1
InChIKey: RNNMXTSTLVYYQG-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCCCC2)NS(=O)(=O)c3ccc(cc3)C)\N
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCCCC3
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCCCC3
ACDLabs 12.01O=C(N1CCCCC1)C(NS(=O)(=O)c2ccc(cc2)C)Cc3cccc(C(=[N@H])N)c3
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2cccc(c2)C(N)=N)C(=O)N3CCCCC3
Name:3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide;
4-TAPAP
ChEMBL: CHEMBL146492
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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