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Summary Geometry Related PDB entries

6M3

Summary

Name:	2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
Formula:	C21 H18 Cl N3 O
Formal charge:	0
Formula weight:	363.84 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
OpenEye OEToolkits	2.0.4	3-(2-chlorophenyl)-4-[(5~{S},6~{S})-6-oxidanyl-6,7,8,9-tetrahydro-5~{H}-imidazo[1,5-a]azepin-5-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21cncn1C(C(CCC2)O)c3c(cc(C#N)cc3)c4c(Cl)cccc4
InChI	InChI	1.03	InChI=1S/C21H18ClN3O/c22-19-6-2-1-5-16(19)18-10-14(11-23)8-9-17(18)21-20(26)7-3-4-15-12-24-13-25(15)21/h1-2,5-6,8-10,12-13,20-21,26H,3-4,7H2/t20-,21-/m0/s1
InChIKey	InChI	1.03	FKEZMHCTDJKGQH-SFTDATJTSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1CCCc2cncn2[C@H]1c3ccc(cc3c4ccccc4Cl)C#N
SMILES	CACTVS	3.385	O[CH]1CCCc2cncn2[CH]1c3ccc(cc3c4ccccc4Cl)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccc(c(c1)c2cc(ccc2[C@H]3[C@H](CCCc4n3cnc4)O)C#N)Cl
SMILES	OpenEye OEToolkits	2.0.4	c1ccc(c(c1)c2cc(ccc2C3C(CCCc4n3cnc4)O)C#N)Cl

221716

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