BioLiP

PDB

BioLiP

PDB CCD ID:

95I

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O2 S

InChI:

InChI=1S/C14H16N4O2S/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m0/s1

InChIKey:

VVJPSFQYFNALGR-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC(=S)NC(Cc2c[nH]cn2)C(=O)O
CACTVS 3.385	OC(=O)[C@H](Cc1c[nH]cn1)NC(=S)NCc2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC(=S)N[C@@H](Cc2c[nH]cn2)C(=O)O
ACDLabs 12.01	O=C(O)C(NC(=S)NCc1ccccc1)Cc1c[NH]cn1
CACTVS 3.385	OC(=O)[CH](Cc1c[nH]cn1)NC(=S)NCc2ccccc2

Name:

N-(benzylcarbamothioyl)-L-histidine

ZINC:

ZINC000000504179

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).