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BioLiP Library

PDB CCD ID: A1AA0
Number of entries in BioLiP: 2
Chemical formula: C28 H28 F3 N5 O3
InChI: InChI=1S/C28H28F3N5O3/c1-14(2)8-22(35(3)25(37)21-9-16-18(29)10-19(30)23(31)24(16)33-21)26(38)36-13-28(11-15(36)12-32)17-6-4-5-7-20(17)34-27(28)39/h4-7,9-10,12,14-15,22,32-33H,8,11,13H2,1-3H3,(H,34,39)/b32-12+/t15-,22+,28+/m1/s1
InChIKey: HTIJRVKDMBVLCG-RAAJOXOESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cc(F)c(F)c2[NH]c(cc12)C(=O)N(C)C(CC(C)C)C(=O)N1CC2(CC1C=N)c1ccccc1NC2=O
OpenEye OEToolkits 2.0.7[H]/N=C/[C@@H]1C[C@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c3cc4c(cc(c(c4[nH]3)F)F)F)c5ccccc5NC2=O
CACTVS 3.385CC(C)C[CH](N(C)C(=O)c1[nH]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C]4(C[CH]3C=N)C(=O)Nc5ccccc45
CACTVS 3.385CC(C)C[C@H](N(C)C(=O)c1[nH]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C@]4(C[C@H]3C=N)C(=O)Nc5ccccc45
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)N1CC2(CC1C=N)c3ccccc3NC2=O)N(C)C(=O)c4cc5c(cc(c(c5[nH]4)F)F)F
Name:4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide;
EDP-235
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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