BioLiP

PDB

BioLiP

PDB CCD ID:

C99

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O6

InChI:

InChI=1S/C8H13N3O6/c1-3(12)5(9)8(17)10-6(15)7(16)11(8)2-4(13)14/h3,5,12,17H,2,9H2,1H3,(H,10,15)(H,13,14)/t3-,5+,8-/m1/s1

InChIKey:

QYFXMTPKEZLAPH-UWBRJAPDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@H]([C@@H]([C@]1(NC(=O)C(=O)N1CC(=O)O)O)N)O
CACTVS 3.341	C[CH](O)[CH](N)[C]1(O)NC(=O)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.5.0	CC(C(C1(NC(=O)C(=O)N1CC(=O)O)O)N)O
CACTVS 3.341	C[C@@H](O)[C@H](N)[C@@]1(O)NC(=O)C(=O)N1CC(O)=O
ACDLabs 10.04	O=C(O)CN1C(=O)C(=O)NC1(O)C(N)C(O)C

Name:

{(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5-DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID;
CHROMOPHORE (THR-PHE-GLY)

ZINC:

ZINC000058632876

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).