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BioLiP

PDB CCD ID: QGM
Number of entries in BioLiP: 8
Chemical formula: C17 H15 Cl2 N3 O3
InChI: InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1
InChIKey: UCKHICKHGAOGAP-UONOGXRCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)NC2CC(Nc3c2c(cc(c3)Cl)Cl)C(=O)O
CACTVS 3.385OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)N[C@H]2C[C@@H](Nc3c2c(cc(c3)Cl)Cl)C(=O)O
ACDLabs 12.01N1c3c(C(CC1C(O)=O)NC(Nc2ccccc2)=O)c(cc(c3)Cl)Cl
CACTVS 3.385OC(=O)[CH]1C[CH](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1
Name:(2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
ChEMBL: CHEMBL287327
ZINC: ZINC000000597480
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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