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Summary Geometry Related PDB entries

4OQ

Summary

Name:	2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine
Formula:	C20 H22 Cl F N4
Formal charge:	0
Formula weight:	372.867 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
OpenEye OEToolkits	1.9.2	8-chloranyl-11-ethyl-3-fluoranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C)N3c1ccc(cc1N=C(c2c3ccc(Cl)c2)N4CCN(C)CC4)F
InChI	InChI	1.03	InChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3
InChIKey	InChI	1.03	NQBRFDSRSGHBBK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1c2ccc(F)cc2N=C(N3CCN(C)CC3)c4cc(Cl)ccc14
SMILES	CACTVS	3.385	CCN1c2ccc(F)cc2N=C(N3CCN(C)CC3)c4cc(Cl)ccc14
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N4CCN(CC4)C)Cl
SMILES	OpenEye OEToolkits	1.9.2	CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N4CCN(CC4)C)Cl

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