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BioLiP

PDB CCD ID: B2U
Number of entries in BioLiP: 0
Chemical formula: C20 H18 Cl N O6
InChI: InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15-/m1/s1
InChIKey: RWQKHEORZBHNRI-MEBBXXQBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1Cc2c(cc(c(c2C(=O)O1)O)C(=O)NC(Cc3ccccc3)C(=O)O)Cl
ACDLabs 12.01c1ccccc1CC(C(O)=O)NC(=O)c3cc(Cl)c2CC(C)OC(c2c3O)=O
CACTVS 3.385C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O
CACTVS 3.385C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[C@H](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=O)N[C@H](Cc3ccccc3)C(=O)O)Cl
Name:N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine
ChEMBL: CHEMBL603156
ZINC: ZINC000003874552
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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