69B

(4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

Created:	2016-02-19
Last modified:	2016-04-20

Find Related PDB Entry
1 entries where 69B is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	16

2D diagram of 69B

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Systematic Name (OpenEye OEToolkits)	(4~{R})-6-(3-cyclopropyl-1-methyl-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
Formula	C₂₁ H₂₂ N₄ O
Molecular Weight	346.426
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CC1c3c2cc(ccc2n(n3)C)c5c4c(NC(CC(N4)C)=O)ccc5
SMILES	CACTVS	3.385	C[CH]1CC(=O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1
SMILES	OpenEye OEToolkits	2.0.4	CC1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)C5CC5
Canonical SMILES	CACTVS	3.385	C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1
Canonical SMILES	OpenEye OEToolkits	2.0.4	C[C@@H]1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)C5CC5
InChI	InChI	1.03	InChI=1S/C21H22N4O/c1-12-10-19(26)23-17-5-3-4-15(21(17)22-12)14-8-9-18-16(11-14)20(13-6-7-13)24-25(18)2/h3-5,8-9,11-13,22H,6-7,10H2,1-2H3,(H,23,26)/t12-/m1/s1
InChIKey	InChI	1.03	RUOHSEWJRWMCPQ-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3814550
PubChem	121271781
ChEMBL	CHEMBL3814550

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.