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BioLiP

PDB CCD ID: TJ2
Number of entries in BioLiP: 2
Chemical formula: C23 H23 Cl2 N3 O4
InChI: InChI=1S/C23H23Cl2N3O4/c1-23(2,3)27-21(30)20(28(12-29)11-13-4-6-14(24)7-5-13)18-16-9-8-15(25)10-17(16)26-19(18)22(31)32/h4-10,12,20,26H,11H2,1-3H3,(H,27,30)(H,31,32)/t20-/m0/s1
InChIKey: ZAOJHZGIRKVCBH-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(C)NC(=O)[C@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=O
CACTVS 3.370CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=O
CACTVS 3.370CC(C)(C)NC(=O)[CH](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
ACDLabs 12.01Clc1ccc(cc1)CN(C=O)C(c3c2ccc(Cl)cc2nc3C(=O)O)C(=O)NC(C)(C)C
Name:3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL4566706
ZINC: ZINC000095920980
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)(download the PDF file).
  • 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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