SEQ2FUN

BioLiP

PDB CCD ID: A1ALN
Number of entries in BioLiP: 1
Chemical formula: C28 H34 N6 O3
InChI: InChI=1S/C28H34N6O3/c1-17(2)12-24(28(37)32-23(15-29)14-21-10-11-30-26(21)35)33-27(36)19-6-4-18(5-7-19)20-8-9-25-22(13-20)16-31-34(25)3/h4-9,13,15-17,21,23-24,29H,10-12,14H2,1-3H3,(H,30,35)(H,32,37)(H,33,36)/b29-15+/t21-,23-,24-/m0/s1
InChIKey: SZGLKCUCZFGXMB-UUJZHRNQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NCCC1CC(C=N)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1)c1cc2cnn(C)c2cc1
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc4c(c3)cnn4C
CACTVS 3.385CC(C)C[CH](NC(=O)c1ccc(cc1)c2ccc3n(C)ncc3c2)C(=O)N[CH](C[CH]4CCNC4=O)C=N
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc4c(c3)cnn4C
CACTVS 3.385CC(C)C[C@H](NC(=O)c1ccc(cc1)c2ccc3n(C)ncc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N
Name:N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(1-methyl-1H-indazol-5-yl)benzoyl]-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).