BioLiP

PDB

BioLiP

PDB CCD ID:

IY4

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O4 S

InChI:

InChI=1S/C16H16N4O4S/c1-9(13(21)19-10(2)16(23)24-3)18-14(22)12-8-25-15(20-12)11-5-4-6-17-7-11/h4-8,10H,1H2,2-3H3,(H,18,22)(H,19,21)/t10-/m1/s1

InChIKey:

RVPKOYWAKLWTTB-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[CH](C)NC(=O)C(=C)NC(=O)c1csc(n1)c2cccnc2
ACDLabs 12.01	O=C(OC)C(C)NC(=O)C(=C)NC(=O)c1csc(n1)c1cnccc1
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)OC)NC(=O)C(=C)NC(=O)c1csc(n1)c2cccnc2
CACTVS 3.385	COC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)c1csc(n1)c2cccnc2
OpenEye OEToolkits 2.0.7	CC(C(=O)OC)NC(=O)C(=C)NC(=O)c1csc(n1)c2cccnc2

Name:

methyl N-(2-{[(2M)-2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]amino}prop-2-enoyl)-D-alaninate

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).