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BioLiP

PDB CCD ID: M6M
Number of entries in BioLiP: 28
Chemical formula: C25 H31 F2 N5 O5
InChI: InChI=1S/C25H31F2N5O5/c1-14-6-4-5-9-32(14)22(33)12-20(30-25(36)21-10-15(2)37-31-21)24(35)29-16(3)23(34)28-13-17-7-8-18(26)11-19(17)27/h7-8,10-11,14,16,20H,4-6,9,12-13H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)/t14-,16-,20-/m0/s1
InChIKey: XOTJQAONWIKZEB-UVFQYZLESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O)CC(N3C(C)CCCC3)=O)C
CACTVS 3.385C[CH]1CCCCN1C(=O)C[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](C)C(=O)NCc3ccc(F)cc3F
CACTVS 3.385C[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](C)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(=O)NCc3ccc(cc3F)F
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)NC(CC(=O)N2CCCCC2C)C(=O)NC(C)C(=O)NCc3ccc(cc3F)F
Name:N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
ChEMBL: CHEMBL4461010
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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