SEQ2FUN

BioLiP

PDB CCD ID: A1ALV
Number of entries in BioLiP: 1
Chemical formula: C28 H33 F N6 O3
InChI: InChI=1S/C28H33FN6O3/c1-16(2)10-24(28(38)33-21(14-30)12-19-8-9-31-26(19)36)34-27(37)22-6-4-18(13-23(22)29)17-5-7-25-20(11-17)15-32-35(25)3/h4-7,11,13-16,19,21,24,30H,8-10,12H2,1-3H3,(H,31,36)(H,33,38)(H,34,37)
InChIKey: IFTFRFSIAAUFEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)c1ccc(cc1F)c2ccc3n(C)ncc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2F)c3ccc4c(c3)cnn4C
CACTVS 3.385CC(C)C[CH](NC(=O)c1ccc(cc1F)c2ccc3n(C)ncc3c2)C(=O)N[CH](C[CH]4CCNC4=O)C=N
ACDLabs 12.01O=C1NCCC1CC(C=N)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1F)c1cc2cnn(C)c2cc1
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2F)c3ccc4c(c3)cnn4C
Name:N~2~-[(4M)-2-fluoro-4-(1-methyl-1H-indazol-5-yl)benzene-1-carbonyl]-N-{(1E,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).