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BioLiP

PDB CCD ID: EC2
Number of entries in BioLiP: 1
Chemical formula: C28 H23 N O3 S
InChI: InChI=1S/C28H23NO3S/c30-23-16-21(15-20-11-6-10-17-7-4-5-12-22(17)20)24(18-13-14-18)27-29(23)25(28(31)32)26(33-27)19-8-2-1-3-9-19/h1-12,16,18,25-26H,13-15H2,(H,31,32)/t25-,26+/m0/s1
InChIKey: QSGWJHVTILGJTA-IZZNHLLZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)C2C(N3C(=O)C=C(C(=C3S2)C4CC4)Cc5cccc6c5cccc6)C(=O)O
OpenEye OEToolkits 1.6.1c1ccc(cc1)[C@@H]2[C@H](N3C(=O)C=C(C(=C3S2)C4CC4)Cc5cccc6c5cccc6)C(=O)O
CACTVS 3.352OC(=O)[CH]1[CH](SC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45)c6ccccc6
CACTVS 3.352OC(=O)[C@@H]1[C@H](SC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45)c6ccccc6
ACDLabs 10.04O=C3C=C(C(=C2SC(c1ccccc1)C(N23)C(=O)O)C4CC4)Cc6c5ccccc5ccc6
Name:(2R,3R)-8-CYCLOPROPYL-7-(NAPHTHALEN-1-YLMETHYL)-5-OXO-2-PHENYL-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID
ZINC: ZINC000058632227
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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