BioLiP

PDB

BioLiP

PDB CCD ID:

HWX

Number of entries in BioLiP:

Chemical formula:

C11 H20 N4 O6

InChI:

InChI=1S/C11H20N4O6/c1-6(10(19)15-21)13-11(20)8(14-7(2)16)3-4-12-5-9(17)18/h6,8,12,21H,3-5H2,1-2H3,(H,13,20)(H,14,16)(H,15,19)(H,17,18)/t6-,8+/m1/s1

InChIKey:

SPJUSNPGUPFCMZ-SVRRBLITSA-N

SMILES:

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

Name:

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