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BioLiP

PDB CCD ID: 676
Number of entries in BioLiP: 1
Chemical formula: C22 H22 F N5 O2
InChI: InChI=1S/C22H22FN5O2/c23-20-9-15(6-7-25-20)16-8-19-22(30)26-12-17(28(19)13-16)10-21(29)27-18(11-24)14-4-2-1-3-5-14/h1-9,13,17-18H,10-12,24H2,(H,26,30)(H,27,29)/t17-,18+/m0/s1
InChIKey: MCZCAWWHZGEUFE-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(CN)NC(=O)CC2CNC(=O)c3n2cc(c3)c4ccnc(c4)F
CACTVS 3.385NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(cn12)c3ccnc(F)c3)c4ccccc4
CACTVS 3.385NC[CH](NC(=O)C[CH]1CNC(=O)c2cc(cn12)c3ccnc(F)c3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@@H](CN)NC(=O)C[C@H]2CNC(=O)c3n2cc(c3)c4ccnc(c4)F
ACDLabs 12.01Fc4nccc(c1cn2c(c1)C(=O)NCC2CC(=O)NC(c3ccccc3)CN)c4
Name:N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PYRIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-4-YL]ACETAMIDE
ChEMBL: CHEMBL3298889
ZINC: ZINC000068204241
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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