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BioLiP

PDB CCD ID: NQN
Number of entries in BioLiP: 1
Chemical formula: C18 H18 Cl N5 O2
InChI: InChI=1S/C18H18ClN5O2/c1-11(25)6-8-24-16-9-12(3-4-15(16)23(2)18(24)26)22-14-5-7-21-17(19)13(14)10-20/h3-5,7,9,11,25H,6,8H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKey: YEBUIPXITBJLFQ-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O
CACTVS 3.385C[CH](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
OpenEye OEToolkits 2.0.7C[C@H](CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O
CACTVS 3.385C[C@@H](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
Name:2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
ChEMBL: CHEMBL4550751
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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