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BioLiP

PDB CCD ID: Q2Y
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(s1)CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3
CACTVS 3.341CC(=O)[C@H](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1
ACDLabs 10.04O=C(NC(C(=O)C)CC(=O)O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
OpenEye OEToolkits 1.5.0CC(=O)C(CC(=O)O)NC(=O)Cc1ccc(s1)CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3
CACTVS 3.341CC(=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, Peter L 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).

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