BioLiP

PDB

BioLiP

PDB CCD ID:

MY5

Number of entries in BioLiP:

Chemical formula:

C16 H22 N4 O6

InChI:

InChI=1S/C16H22N4O6/c1-10(15(25)18-8-11-5-3-2-4-6-11)19-16(26)12(21)7-13(22)20(17)9-14(23)24/h2-6,10,12,21H,7-9,17H2,1H3,(H,18,25)(H,19,26)(H,23,24)/t10-,12-/m0/s1

InChIKey:

JZPDINAZOJYWHO-JQWIXIFHSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[CH](NC(=O)[CH](O)CC(=O)N(N)CC(O)=O)C(=O)NCc1ccccc1
ACDLabs 12.01	O=C(O)CN(N)C(=O)CC(O)C(=O)NC(C(=O)NCc1ccccc1)C
OpenEye OEToolkits 1.7.2	CC(C(=O)NCc1ccccc1)NC(=O)C(CC(=O)N(CC(=O)O)N)O
OpenEye OEToolkits 1.7.2	C[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](CC(=O)N(CC(=O)O)N)O
CACTVS 3.370	C[C@H](NC(=O)[C@@H](O)CC(=O)N(N)CC(O)=O)C(=O)NCc1ccccc1

Name:

{1-[(3S)-4-{[(1S)-2-(BENZYLAMINO)-1-METHYL-2-OXOETHYL]AMINO}-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID

ZINC:

ZINC000058651074

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).