BioLiP

PDB

BioLiP

PDB CCD ID:

JKQ

Number of entries in BioLiP:

Chemical formula:

C19 H18 N4 O2 S

InChI:

InChI=1S/C19H18N4O2S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(23-10(2)19(24)25)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,24,25)(H,21,22,23)/t10-/m1/s1

InChIKey:

QOISOOHIVJLDFS-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c2c(ncnc2s1)NC(C)C(=O)O)c3ccc4c(c3)cc[nH]4
CACTVS 3.385	CCc1sc2ncnc(N[CH](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
CACTVS 3.385	CCc1sc2ncnc(N[C@H](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
OpenEye OEToolkits 2.0.7	CCc1c(c2c(ncnc2s1)N[C@H](C)C(=O)O)c3ccc4c(c3)cc[nH]4

Name:

(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid

ChEMBL:

CHEMBL4450405

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).