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BioLiP

PDB CCD ID: G7H
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N5 O3 S
InChI: InChI=1S/C20H23N5O3S/c1-12(26)17-18(13-4-6-14(7-5-13)25-10-2-3-16(25)27)29-20(23-17)24-19(28)15-11-21-8-9-22-15/h4-7,15,21-22H,2-3,8-11H2,1H3,(H,23,24,28)/t15-/m1/s1
InChIKey: OKMNIGWEMMUEAF-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3ccc(cc3)N4CCCC4=O
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3ccc(cc3)N4CCCC4=O
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3ccc(cc3)N4CCCC4=O
CACTVS 3.385CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3ccc(cc3)N4CCCC4=O
Name:(2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide
ChEMBL: CHEMBL4640010
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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