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BioLiP

PDB CCD ID: PF3
Number of entries in BioLiP: 4
Chemical formula: C25 H20 N2 O3 S
InChI: InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
InChIKey: VMTJQZUZINLEKC-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4
CACTVS 3.341OC(=O)C[C@@H](NC(=O)c1scc(c1)c2ccc(cc2)c3ccncc3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4
ACDLabs 10.04O=C(O)CC(c1ccccc1)NC(=O)c4scc(c3ccc(c2ccncc2)cc3)c4
CACTVS 3.341OC(=O)C[CH](NC(=O)c1scc(c1)c2ccc(cc2)c3ccncc3)c4ccccc4
Name:(2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMIDO)(PHENYL)PROPANOIC ACID;
PF-00356231;
3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIEN-2-YL]CARBONYL}AMINO)PROPANOIC ACID
ChEMBL: CHEMBL508461
DrugBank: DB03367
ZINC: ZINC000006744035
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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