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BioLiP

PDB CCD ID: C71
Number of entries in BioLiP: 2
Chemical formula: C23 H36 N4 O5 S2
InChI: InChI=1S/C23H36N4O5S2/c1-18(27-34(31,32)19-8-4-3-5-9-19)25-20(16-22(2)10-6-7-11-22)21(28)26-23(17-24)12-14-33(29,30)15-13-23/h3-5,8-9,20H,6-7,10-17,24H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKey: HHATUZWPRPHWDY-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=NS(=O)(=O)c1ccccc1)NC(CC2(CCCC2)C)C(=O)NC3(CCS(=O)(=O)CC3)CN
OpenEye OEToolkits 1.5.0C/C(=N\S(=O)(=O)c1ccccc1)/N[C@@H](CC2(CCCC2)C)C(=O)NC3(CCS(=O)(=O)CC3)CN
ACDLabs 10.04O=S3(=O)CCC(NC(=O)C(N/C(=N/S(=O)(=O)c1ccccc1)C)CC2(C)CCCC2)(CC3)CN
CACTVS 3.341CC(N[CH](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3
CACTVS 3.341CC(N[C@@H](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3
Name:N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE
ZINC: ZINC000016052051
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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