BioLiP

PDB

BioLiP

PDB CCD ID:

I68

Number of entries in BioLiP:

Chemical formula:

C25 H47 N5 O5

InChI:

InChI=1S/C25H47N5O5/c1-23(2,3)13-17(20(33)27-16(14-31)12-15-10-11-26-19(15)32)28-21(34)18(24(4,5)6)29-22(35)30-25(7,8)9/h15-18,31H,10-14H2,1-9H3,(H,26,32)(H,27,33)(H,28,34)(H2,29,30,35)/t15-,16-,17-,18+/m0/s1

InChIKey:

AXOUOMLRYWWRDK-XLAORIBOSA-N

SMILES:

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

Name:

N-(tert-butylcarbamoyl)-3-methyl-L-valyl-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).