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BioLiP

PDB CCD ID: 4M1
Number of entries in BioLiP: 1
Chemical formula: C26 H22 Cl2 N6 O
InChI: InChI=1S/C26H22Cl2N6O/c1-15-8-22-23(9-16(15)2)33-25(32-22)19(17-6-4-3-5-7-17)12-29-26(35)24-20(27)10-18(11-21(24)28)34-13-30-31-14-34/h3-11,13-14,19H,12H2,1-2H3,(H,29,35)(H,32,33)/t19-/m0/s1
InChIKey: KSIMBQNDIBGKTO-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2[nH]c(nc2cc1C)[CH](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnnc4)c5ccccc5
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)nc([nH]2)[C@@H](CNC(=O)c3c(cc(cc3Cl)n4cnnc4)Cl)c5ccccc5
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)nc([nH]2)C(CNC(=O)c3c(cc(cc3Cl)n4cnnc4)Cl)c5ccccc5
CACTVS 3.385Cc1cc2[nH]c(nc2cc1C)[C@@H](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnnc4)c5ccccc5
ACDLabs 12.01c1ccc(cc1)C(c3nc2cc(c(cc2n3)C)C)CNC(c4c(cc(cc4Cl)n5cnnc5)Cl)=O
Name:2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
ChEMBL: CHEMBL3627864
ZINC: ZINC000230520774
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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