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BioLiP

PDB CCD ID: JZL
Number of entries in BioLiP: 2
Chemical formula: C23 H28 Cl N5 O2
InChI: InChI=1S/C23H28ClN5O2/c24-17-8-5-4-6-14(17)12-27-23-28-19-11-16(22(26)31)10-18(25)21(19)29(23)13-15-7-2-1-3-9-20(15)30/h4-6,8,10-11,15,20,30H,1-3,7,9,12-13,25H2,(H2,26,31)(H,27,28)/t15-,20-/m0/s1
InChIKey: AQAQDMCJHAROPH-YWZLYKJASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CNc2nc3cc(cc(c3n2CC4CCCCCC4O)N)C(=O)N)Cl
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CNc2nc3cc(cc(c3n2C[C@@H]4CCCCC[C@@H]4O)N)C(=O)N)Cl
ACDLabs 11.02Clc1ccccc1CNc3nc2cc(cc(c2n3CC4CCCCCC4O)N)C(=O)N
CACTVS 3.352NC(=O)c1cc(N)c2n(C[C@@H]3CCCCC[C@@H]3O)c(NCc4ccccc4Cl)nc2c1
CACTVS 3.352NC(=O)c1cc(N)c2n(C[CH]3CCCCC[CH]3O)c(NCc4ccccc4Cl)nc2c1
Name:7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxycycloheptyl]methyl}-1H-benzimidazole-5-carboxamide
ZINC: ZINC000051047944
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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