BioLiP

PDB

BioLiP

PDB CCD ID:

I0X

Number of entries in BioLiP:

Chemical formula:

C31 H34 N4 O5

InChI:

InChI=1S/C31H34N4O5/c1-31(2,3)40-25-16-14-23(15-17-25)18-26(28(36)20-33-32)34-29(37)27(19-22-10-6-4-7-11-22)35-30(38)39-21-24-12-8-5-9-13-24/h4-17,20,26-27H,18-19,21H2,1-3H3,(H,34,37)(H,35,38)/t26-,27-/m0/s1

InChIKey:

CGONKNHDBTYOOC-SVBPBHIXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)Oc1ccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)C=[N+]=[N-])cc1
ACDLabs 12.01	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)\\C=[N+]=[N-])Cc2ccc(OC(C)(C)C)cc2)Cc3ccccc3
OpenEye OEToolkits 1.7.5	CC(C)(C)Oc1ccc(cc1)CC(C(=O)C=[N+]=[N-])NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.7.5	CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)C=[N+]=[N-])NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.385	CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)C=[N+]=[N-])cc1

Name:

Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-(4-tert-butoxybenzyl)-3-diazo-2-oxopropyl]-L-phenylalaninamide;
Z-Phe-Tyr(t-Bu)-diazomethylketone

ZINC:

ZINC000058632829

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).