BioLiP

PDB

BioLiP

PDB CCD ID:

7XK

Number of entries in BioLiP:

Chemical formula:

C27 H40 N4 O6

InChI:

InChI=1S/C27H40N4O6/c1-27(2,3)14-21(24(34)29-20(15-32)13-19-11-12-28-23(19)33)30-25(35)22(18-9-10-18)31-26(36)37-16-17-7-5-4-6-8-17/h4-8,18-22,32H,9-16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,22-/m0/s1

InChIKey:

CGQZXXIEHUKDIH-CMOCDZPBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C2CC2)NC(=O)OCc3ccccc3
CACTVS 3.385	CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C2CC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
CACTVS 3.385	CC(C)(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C2CC2)C(=O)N[CH](CO)C[CH]3CCNC3=O
ACDLabs 12.01	O=C(OCc1ccccc1)NC(C1CC1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO
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](C2CC2)NC(=O)OCc3ccccc3

Name:

N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-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).