BioLiP

PDB

BioLiP

PDB CCD ID:

8X8

Number of entries in BioLiP:

Chemical formula:

C20 H29 N3 O5

InChI:

InChI=1S/C20H29N3O5/c1-20(2,3)28-19(27)23-15(11-14-9-10-21-17(14)25)16(24)18(26)22-12-13-7-5-4-6-8-13/h4-8,14-16,24H,9-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15-,16+/m0/s1

InChIKey:

NGJBFZBVEKPTLR-HRCADAONSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C)OC(=O)NC(CC1CCNC1=O)C(C(=O)NCc2ccccc2)O
CACTVS 3.385	CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)C(=O)NCc2ccccc2
CACTVS 3.385	CC(C)(C)OC(=O)N[CH](C[CH]1CCNC1=O)[CH](O)C(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.6	CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NCc2ccccc2)O

Name:

~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate

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).