BioLiP

PDB

BioLiP

PDB CCD ID:

L2R

Number of entries in BioLiP:

Chemical formula:

C21 H24 N8 O2 S

InChI:

InChI=1S/C21H24N8O2S/c30-20(31)18(28(11-16-9-22-13-24-16)12-17-10-23-14-25-17)7-4-8-29-19(26-27-21(29)32)15-5-2-1-3-6-15/h1-3,5-6,9-10,13-14,18H,4,7-8,11-12H2,(H,22,24)(H,23,25)(H,27,32)(H,30,31)/t18-/m0/s1

InChIKey:

YWCRDRKNQRFREX-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2=NNC(=S)N2CCCC(C(=O)O)N(Cc3c[nH]cn3)Cc4c[nH]cn4
CACTVS 3.385	OC(=O)[CH](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3c[nH]cn3)Cc4c[nH]cn4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2=NNC(=S)N2CCC[C@@H](C(=O)O)N(Cc3c[nH]cn3)Cc4c[nH]cn4
CACTVS 3.385	OC(=O)[C@H](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3c[nH]cn3)Cc4c[nH]cn4

Name:

(2~{S})-2-[bis(1~{H}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

ChEMBL:

CHEMBL5272558

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).