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Summary Geometry Related PDB entries

SUV

Summary

Name:	[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
Synonyms:	suvorexant
Formula:	C23 H23 Cl N6 O2
Formal charge:	0
Formula weight:	450.921 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
OpenEye OEToolkits	1.7.6	[(7R)-4-(5-chloranyl-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2cc(ccc2n1nccn1)C)N5C(C)CCN(c3nc4cc(Cl)ccc4o3)CC5
InChI	InChI	1.03	InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
InChIKey	InChI	1.03	JYTNQNCOQXFQPK-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
SMILES	CACTVS	3.385	C[CH]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(c(c1)C(=O)N2CCN(CC[C@H]2C)c3nc4cc(ccc4o3)Cl)n5nccn5
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(c(c1)C(=O)N2CCN(CCC2C)c3nc4cc(ccc4o3)Cl)n5nccn5

226707

건을2024-10-30부터공개중

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