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Summary Geometry Related PDB entries

SK9

Summary

Name:	(1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Formula:	C18 H20 Cl N O2
Formal charge:	0
Formula weight:	317.81 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
OpenEye OEToolkits	2.0.7	(1~{R})-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(cc3C(c1cccc(c1)C)CN(CCc3c(c2O)Cl)C)O
InChI	InChI	1.03	InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/t15-/m1/s1
InChIKey	InChI	1.03	JXMYTVOBSFOHAF-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCc2c(Cl)c(O)c(O)cc2[C@H](C1)c3cccc(C)c3
SMILES	CACTVS	3.385	CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c3cccc(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)[C@H]2CN(CCc3c2cc(c(c3Cl)O)O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)C2CN(CCc3c2cc(c(c3Cl)O)O)C

222415

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