SEQ2FUN

BioLiP

PDB CCD ID: W1U
Number of entries in BioLiP: 1
Chemical formula: C24 H36 N4 O4
InChI: InChI=1S/C24H36N4O4/c1-24(2,3)14-19(22(31)26-18(15-29)13-17-9-11-25-21(17)30)27-23(32)28-12-10-20(28)16-7-5-4-6-8-16/h4-8,17-20,29H,9-15H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t17-,18+,19-,20+/m0/s1
InChIKey: RNGRFQJASXSQSF-ZGXWSNOMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)C[C@H](NC(=O)N1CC[C@@H]1c2ccccc2)C(=O)N[C@@H](CO)C[C@@H]3CCNC3=O
ACDLabs 12.01O=C(NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)N1CCC1c1ccccc1
OpenEye OEToolkits 2.0.7CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)N2CC[C@@H]2c3ccccc3
CACTVS 3.385CC(C)(C)C[CH](NC(=O)N1CC[CH]1c2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)N2CCC2c3ccccc3
Name:N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-[(2R)-2-phenylazetidine-1-carbonyl]-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).