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BioLiP

PDB CCD ID: AGX
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Cl2 N3 O2
InChI: InChI=1S/C16H13Cl2N3O2/c1-9(15-20-13-4-2-3-5-14(13)21-15)23-16(22)19-10-6-7-11(17)12(18)8-10/h2-9H,1H3,(H,19,22)(H,20,21)/t9-/m0/s1
InChIKey: MVMZWHAHBIJEDT-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(c1[nH]c2ccccc2n1)OC(=O)Nc3ccc(c(c3)Cl)Cl
OpenEye OEToolkits 1.7.0C[C@@H](c1[nH]c2ccccc2n1)OC(=O)Nc3ccc(c(c3)Cl)Cl
ACDLabs 11.02Clc1ccc(cc1Cl)NC(=O)OC(c3nc2ccccc2n3)C
CACTVS 3.352C[C@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)c2[nH]c3ccccc3n2
CACTVS 3.352C[CH](OC(=O)Nc1ccc(Cl)c(Cl)c1)c2[nH]c3ccccc3n2
Name:(1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl)carbamate
ZINC: ZINC000039310193
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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