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BioLiP

PDB CCD ID: KU5
Number of entries in BioLiP: 2
Chemical formula: C25 H25 Cl N4 O6 S2
InChI: InChI=1S/C25H25ClN4O6S2/c26-17-9-4-5-11-19(17)37-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-38(35,36)16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
InChIKey: QBUADGUVTJBDDK-SFHVURJKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C=2(NC(C(=C(C(=O)NCCS(c1ccccc1)(=O)=O)N=2)O)=O)C3CCCN3C(CSc4ccccc4Cl)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CSc4ccccc4Cl)O
CACTVS 3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)CSc4ccccc4Cl)O
CACTVS 3.385OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4
Name:2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide;
SRI-30024
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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