SEQ2FUN

BioLiP

PDB CCD ID: IRZ
Number of entries in BioLiP: 1
Chemical formula: C24 H32 Cl N3 O5
InChI: InChI=1S/C24H32ClN3O5/c1-14(2)8-21(23(31)27-19(12-29)10-16-6-7-26-22(16)30)28-24(32)33-13-17-11-20(17)15-4-3-5-18(25)9-15/h3-5,9,12,14,16-17,19-21H,6-8,10-11,13H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-/m0/s1
InChIKey: MMZNSFGNZLNDCE-XYYCENQHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=O
CACTVS 3.385CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c2cccc(Cl)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCC2CC2c3cccc(c3)Cl
CACTVS 3.385CC(C)C[CH](NC(=O)OC[CH]1C[CH]1c2cccc(Cl)c2)C(=O)N[CH](C[CH]3CCNC3=O)C=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)OC[C@@H]2C[C@H]2c3cccc(c3)Cl
Name:N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-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).