SEQ2FUN

BioLiP

PDB CCD ID: KV1
Number of entries in BioLiP: 4
Chemical formula: C23 H27 N5 O4
InChI: InChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/s1
InChIKey: NCHSTBMDNNMMEJ-BEFAXECRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1cc(n(n1)C)C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c3coc4c3cccc4)C(=O)NCC
OpenEye OEToolkits 1.7.6CCc1cc(n(n1)C)C(=O)NC2CC(N(C2)C(=O)c3coc4c3cccc4)C(=O)NCC
CACTVS 3.385CCNC(=O)[CH]1C[CH](CN1C(=O)c2coc3ccccc23)NC(=O)c4cc(CC)nn4C
CACTVS 3.385CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c2coc3ccccc23)NC(=O)c4cc(CC)nn4C
ACDLabs 12.01O=C(NCC)C4N(C(=O)c1c2ccccc2oc1)CC(NC(=O)c3cc(nn3C)CC)C4
Name:N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
ChEMBL: CHEMBL3125272
ZINC: ZINC000098209089
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).