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BioLiP

PDB CCD ID: 07G
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl F2 N3 O4
InChI: InChI=1S/C23H22ClF2N3O4/c1-23(2,3)28-21(31)20(29(11-30)10-12-4-7-15(25)16(26)8-12)18-14-6-5-13(24)9-17(14)27-19(18)22(32)33/h4-9,11,20,27H,10H2,1-3H3,(H,28,31)(H,32,33)/t20-/m0/s1
InChIKey: AGRQHAQMUFKJFC-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(c(c3)F)F)C=O
CACTVS 3.385CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
CACTVS 3.385CC(C)(C)NC(=O)[CH](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
ACDLabs 12.01CC(C)(C)NC(=O)C(c1c2ccc(Cl)cc2[NH]c1C(=O)O)N(C=O)Cc1ccc(F)c(F)c1
Name:3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
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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