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BioLiP

PDB CCD ID: 2FZ
Number of entries in BioLiP: 4
Chemical formula: C25 H29 F N4 O5
InChI: InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1
InChIKey: NDEBZCZEAVMSQF-GOTSBHOMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)C(=O)NC4c5cc(N2CCN(CC2)C3COC3)ccc5OCC4OC(=O)NC
OpenEye OEToolkits 1.9.2CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c3ccc(cc3)F)N4CCN(CC4)C5COC5
OpenEye OEToolkits 1.9.2CNC(=O)OC1COc2ccc(cc2C1NC(=O)c3ccc(cc3)F)N4CCN(CC4)C5COC5
CACTVS 3.385CNC(=O)O[CH]1COc2ccc(cc2[CH]1NC(=O)c3ccc(F)cc3)N4CCN(CC4)C5COC5
CACTVS 3.385CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c3ccc(F)cc3)N4CCN(CC4)C5COC5
Name:(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate
ChEMBL: CHEMBL3342553
ZINC: ZINC000095641919
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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