BioLiP

PDB

BioLiP

PDB CCD ID:

HXF

Number of entries in BioLiP:

Chemical formula:

C18 H26 N4 O6

InChI:

InChI=1S/C18H26N4O6/c1-12(17(26)21-28)19-18(27)15(20-13(2)23)8-9-22(11-16(24)25)10-14-6-4-3-5-7-14/h3-7,12,15,28H,8-11H2,1-2H3,(H,19,27)(H,20,23)(H,21,26)(H,24,25)/t12-,15+/m1/s1

InChIKey:

MXYZTMJAXMEASS-DOMZBBRYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC(=O)[CH](CCN(CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO
CACTVS 3.385	C[C@@H](NC(=O)[C@H](CCN(CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO
OpenEye OEToolkits 2.0.7	CC(C(=O)NO)NC(=O)C(CCN(Cc1ccccc1)CC(=O)O)NC(=O)C
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)NO)NC(=O)[C@H](CCN(Cc1ccccc1)CC(=O)O)NC(=O)C

Name:

2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid

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).