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Summary Geometry Related PDB entries

3T1

Summary

Name:	(3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:	C26 H23 Cl N2 O3
Formal charge:	0
Formula weight:	446.925 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
OpenEye OEToolkits	1.7.6	6-(3-chloranyl-5-methoxy-4-oxidanyl-phenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1c(O)c(OC)cc(c1)C5Nc2ccccc2NC4=C5C(=O)CC(c3ccccc3)C4
InChI	InChI	1.03	InChI=1S/C26H23ClN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25-/m0/s1
InChIKey	InChI	1.03	OSQNVTKXOKFBHH-LMKMVOKYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc(cc(Cl)c1O)[C@@H]2Nc3ccccc3NC4=C2C(=O)C[C@H](C4)c5ccccc5
SMILES	CACTVS	3.370	COc1cc(cc(Cl)c1O)[CH]2Nc3ccccc3NC4=C2C(=O)C[CH](C4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1O)Cl)C2C3=C(CC(CC3=O)c4ccccc4)Nc5ccccc5N2
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1O)Cl)C2C3=C(CC(CC3=O)c4ccccc4)Nc5ccccc5N2

218853

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