English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

1L6

Summary

Name:	1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
Formula:	C23 H28 N6 O2
Formal charge:	0
Formula weight:	420.507 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
OpenEye OEToolkits	1.7.6	1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NCC(=Nc2c(nn(c12)CCO)C(C)(C)CC)c4ccc(n3ccnc3C)cc4
InChI	InChI	1.03	InChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31)
InChIKey	InChI	1.03	FSYSOQAXVZSDSJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCC(C)(C)c1nn(CCO)c2C(=O)NCC(=Nc12)c3ccc(cc3)n4ccnc4C
SMILES	CACTVS	3.370	CCC(C)(C)c1nn(CCO)c2C(=O)NCC(=Nc12)c3ccc(cc3)n4ccnc4C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCC(C)(C)c1c2c(n(n1)CCO)C(=O)NCC(=N2)c3ccc(cc3)n4ccnc4C
SMILES	OpenEye OEToolkits	1.7.6	CCC(C)(C)c1c2c(n(n1)CCO)C(=O)NCC(=N2)c3ccc(cc3)n4ccnc4C

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon