BioLiP

PDB

BioLiP

PDB CCD ID:

CY5

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O4 S

InChI:

InChI=1S/C14H17N3O4S/c15-10(7-22)13-16-11(14(21)17(13)6-12(19)20)5-8-1-3-9(18)4-2-8/h1-4,10,13,18,22H,5-7,15H2,(H,19,20)/t10-,13-/m0/s1

InChIKey:

HBCPMVTWUFZRTI-GWCFXTLKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1CC2=NC(N(C2=O)CC(=O)O)C(CS)N)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1CC2=NC(N(C2=O)CC(=O)O)[C@H](CS)N)O
ACDLabs 10.04	O=C1C(=NC(N1CC(=O)O)C(N)CS)Cc2ccc(O)cc2
CACTVS 3.341	N[CH](CS)[CH]1N=C(Cc2ccc(O)cc2)C(=O)N1CC(O)=O
CACTVS 3.341	N[C@@H](CS)[C@H]1N=C(Cc2ccc(O)cc2)C(=O)N1CC(O)=O

Name:

[(2S)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYL)-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC 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).