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BioLiP Library

PDB CCD ID: 99W
Number of entries in BioLiP: 4
Chemical formula: C21 H28 F3 N5 O3
InChI: InChI=1S/C21H28F3N5O3/c1-11(2)5-17(21(32)28-14(9-25)6-12-3-4-26-20(12)31)29-18(30)10-27-19-15(23)7-13(22)8-16(19)24/h7-9,11-12,14,17,25,27H,3-6,10H2,1-2H3,(H,26,31)(H,28,32)(H,29,30)/b25-9-/t12-,14-,17-/m0/s1
InChIKey: ZQILDLPZFYNMME-OGBZPUTOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)CNc2c(cc(cc2F)F)F
ACDLabs 12.01Fc1cc(F)cc(F)c1NCC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
CACTVS 3.385CC(C)C[CH](NC(=O)CNc1c(F)cc(F)cc1F)C(=O)N[CH](C[CH]2CCNC2=O)C=N
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)CNc2c(cc(cc2F)F)F
CACTVS 3.385CC(C)C[C@H](NC(=O)CNc1c(F)cc(F)cc1F)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N
Name:(S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide;
N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
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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