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BioLiP

PDB CCD ID: W7Q
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N3 O6
InChI: InChI=1S/C20H23N3O6/c1-20(2,3)29-19(28)23-9-8-12-10-11(5-7-14(12)23)4-6-13-15(17(25)26)21-18(27)22-16(13)24/h5,7,10H,4,6,8-9H2,1-3H3,(H,25,26)(H2,21,22,24,27)
InChIKey: LMLPIUXNXKWZHD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C=1NC(=O)NC(=O)C=1CCc2cc3c(cc2)N(C(=O)OC(C)(C)C)CC3
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N1CCc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O
CACTVS 3.370CC(C)(C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12
Name:5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990159
ZINC: ZINC000098209568
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)(download the PDF file).
  • 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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