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BioLiP

PDB CCD ID: X18
Number of entries in BioLiP: 2
Chemical formula: C21 H25 Br N4 O2
InChI: InChI=1S/C21H25BrN4O2/c1-12(16-9-7-15(22)11-23-16)24-19(27)14-6-8-17-18(10-14)26(20(28)25-17)13(2)21(3,4)5/h6-13H,1-5H3,(H,24,27)(H,25,28)/t12-,13+/m0/s1
InChIKey: DLMZWVVEARAWSJ-QWHCGFSZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](NC(=O)c1ccc2NC(=O)N([C@H](C)C(C)(C)C)c2c1)c3ccc(Br)cn3
ACDLabs 12.01Brc1ccc(nc1)C(C)NC(=O)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C
CACTVS 3.385C[CH](NC(=O)c1ccc2NC(=O)N([CH](C)C(C)(C)C)c2c1)c3ccc(Br)cn3
OpenEye OEToolkits 2.0.7CC(c1ccc(cn1)Br)NC(=O)c2ccc3c(c2)N(C(=O)N3)C(C)C(C)(C)C
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cn1)Br)NC(=O)c2ccc3c(c2)N(C(=O)N3)[C@H](C)C(C)(C)C
Name:N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
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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