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BioLiP

PDB CCD ID: HQC
Number of entries in BioLiP: 2
Chemical formula: C24 H25 N3 O6 S
InChI: InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1
InChIKey: QXMPYGCWDMKRMF-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c2nc3c(cc2)cccc3O
OpenEye OEToolkits 1.5.0c1cc2ccc(nc2c(c1)O)C(=O)NCCCC[C@@H](c3cccs3)C(=O)N[C@@H](CC(=O)O)C=O
OpenEye OEToolkits 1.5.0c1cc2ccc(nc2c(c1)O)C(=O)NCCCCC(c3cccs3)C(=O)NC(CC(=O)O)C=O
CACTVS 3.341OC(=O)C[CH](NC(=O)[CH](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O
CACTVS 3.341OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O
Name:3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID
DrugBank: DB07916
ZINC: ZINC000016051414
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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