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BioLiP

PDB CCD ID: 69E
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N6 O
InChI: InChI=1S/C22H22N6O/c1-13-9-20(29)25-18-6-4-5-16(22(18)24-13)14-7-8-19-17(10-14)21(26-28(19)3)15-11-23-27(2)12-15/h4-8,10-13,24H,9H2,1-3H3,(H,25,29)/t13-/m1/s1
InChIKey: BFTKDWYIRJGJCA-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(c5cnn(C)c5)c4c3)c2N1
CACTVS 3.385C[CH]1CC(=O)Nc2cccc(c3ccc4n(C)nc(c5cnn(C)c5)c4c3)c2N1
OpenEye OEToolkits 2.0.4CC1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)c5cnn(c5)C
OpenEye OEToolkits 2.0.4C[C@@H]1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)c5cnn(c5)C
ACDLabs 12.01C5C(C)Nc4c(cccc4c2ccc1n(nc(c1c2)c3cnn(c3)C)C)NC5=O
Name:(4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
ChEMBL: CHEMBL3814752
ZINC: ZINC000575440970
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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