BioLiP

PDB

BioLiP

PDB CCD ID:

Q2Y

Number of entries in BioLiP:

Chemical formula:

C27 H25 N5 O5 S

InChI:

InChI=1S/C27H25N5O5S/c1-16(33)23(13-26(35)36)32-25(34)12-19-10-11-20(38-19)14-29-27(37)17-6-8-18(9-7-17)30-24-15-28-21-4-2-3-5-22(21)31-24/h2-11,15,23H,12-14H2,1H3,(H,29,37)(H,30,31)(H,32,34)(H,35,36)/t23-/m0/s1

InChIKey:

AWDWUMHUHQJTTM-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(s1)CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3
CACTVS 3.341	CC(=O)[C@H](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1
ACDLabs 10.04	O=C(NC(C(=O)C)CC(=O)O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
OpenEye OEToolkits 1.5.0	CC(=O)C(CC(=O)O)NC(=O)Cc1ccc(s1)CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3
CACTVS 3.341	CC(=O)[CH](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1

Name:

4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID

ZINC:

ZINC000038377625

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).