BioLiP

PDB

BioLiP

PDB CCD ID:

L82

Number of entries in BioLiP:

Chemical formula:

C25 H26 N6 O2 S

InChI:

InChI=1S/C25H26N6O2S/c32-24(33)22(13-8-16-31-23(28-29-25(31)34)19-9-2-1-3-10-19)30(17-20-11-4-6-14-26-20)18-21-12-5-7-15-27-21/h1-7,9-12,14-15,22H,8,13,16-18H2,(H,29,34)(H,32,33)/t22-/m0/s1

InChIKey:

DXFIRCHAKLZTEP-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2=NNC(=S)N2CCC[C@@H](C(=O)O)N(Cc3ccccn3)Cc4ccccn4
CACTVS 3.385	OC(=O)[C@H](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2=NNC(=S)N2CCCC(C(=O)O)N(Cc3ccccn3)Cc4ccccn4
CACTVS 3.385	OC(=O)[CH](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4

Name:

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

ChEMBL:

CHEMBL5280464

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).