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BioLiP

PDB CCD ID: XC2
Number of entries in BioLiP: 2
Chemical formula: C27 H28 N2 O4 S
InChI: InChI=1S/C27H28N2O4S/c30-25-22(15-28-10-12-33-13-11-28)21(14-19-6-3-5-17-4-1-2-7-20(17)19)24(18-8-9-18)26-29(25)23(16-34-26)27(31)32/h1-7,18,23H,8-16H2,(H,31,32)/t23-/m0/s1
InChIKey: QFNHKTSOHATKEL-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC3=C(C(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O)CN6CCOCC6
ACDLabs 10.04O=C2C(=C(C(=C1SCC(N12)C(=O)O)C3CC3)Cc5c4ccccc4ccc5)CN6CCOCC6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC3=C(C(=O)N4C(CSC4=C3C5CC5)C(=O)O)CN6CCOCC6
CACTVS 3.341OC(=O)[CH]1CSC2=C(C3CC3)C(=C(CN4CCOCC4)C(=O)N12)Cc5cccc6ccccc56
CACTVS 3.341OC(=O)[C@@H]1CSC2=C(C3CC3)C(=C(CN4CCOCC4)C(=O)N12)Cc5cccc6ccccc56
Name:(3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID
ZINC: ZINC000009132740
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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