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BioLiP

PDB CCD ID: NS2
Number of entries in BioLiP: 2
Chemical formula: C23 H23 Cl N6 O2
InChI: InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1
InChIKey: NBGABHGMJVIVBW-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1[nH]c(n2)C3(CCCN3C(=O)c4cc(ccc4n5nccn5)OC)C)Cl
CACTVS 3.385COc1ccc(n2nccn2)c(c1)C(=O)N3CCC[C]3(C)c4[nH]c5c(C)c(Cl)ccc5n4
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1[nH]c(n2)[C@@]3(CCCN3C(=O)c4cc(ccc4n5nccn5)OC)C)Cl
CACTVS 3.385COc1ccc(n2nccn2)c(c1)C(=O)N3CCC[C@@]3(C)c4[nH]c5c(C)c(Cl)ccc5n4
Name:[(2~{S})-2-(6-chloranyl-7-methyl-1~{H}-benzimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-[5-methoxy-2-(1,2,3-triazol-2-yl)phenyl]methanone
ChEMBL: CHEMBL4297590
DrugBank: DB15031
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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