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BioLiP

PDB CCD ID: 2W4
Number of entries in BioLiP: 2
Chemical formula: C25 H24 N4 O3
InChI: InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
InChIKey: AQTPWCUIYUOEMG-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)CC5CCN(C5)C(=O)C6CC6
CACTVS 3.385O=C1NN=C(C[CH]2CCN(C2)C(=O)C3CC3)N1c4ccc(cc4)c5ccc6occc6c5
CACTVS 3.385O=C1NN=C(C[C@@H]2CCN(C2)C(=O)C3CC3)N1c4ccc(cc4)c5ccc6occc6c5
ACDLabs 12.01O=C(N1CCC(C1)CC2=NNC(=O)N2c5ccc(c4cc3c(occ3)cc4)cc5)C6CC6
OpenEye OEToolkits 1.9.2c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)C[C@@H]5CCN(C5)C(=O)C6CC6
Name:4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
ChEMBL: CHEMBL3646801
ZINC: ZINC000098208332
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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