BioLiP

PDB

BioLiP

PDB CCD ID:

7Y2

Number of entries in BioLiP:

Chemical formula:

C26 H40 N4 O6

InChI:

InChI=1S/C26H40N4O6/c1-25(2,3)14-20(22(33)28-19(15-31)13-18-11-12-27-21(18)32)29-23(34)26(4,5)30-24(35)36-16-17-9-7-6-8-10-17/h6-10,18-20,31H,11-16H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t18-,19-,20-/m0/s1

InChIKey:

IGYKFNIEXCKNFT-UFYCRDLUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OCc1ccccc1)NC(C)(C)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO
CACTVS 3.385	CC(C)(C)C[CH](NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
OpenEye OEToolkits 2.0.7	CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)C(C)(C)NC(=O)OCc2ccccc2
CACTVS 3.385	CC(C)(C)C[C@H](NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.7	CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C)(C)NC(=O)OCc2ccccc2

Name:

N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-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).