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Summary Geometry Related PDB entries

A1H3R

Summary

Name:	(3~{S})-4-[4-(1-benzothiophen-3-yl)-6,7,8,9-tetrahydro-5~{H}-pyrimido[4,5-d]azepin-2-yl]-3-methyl-morpholine
Synonyms:	Respiri-1093
Formula:	C21 H24 N4 O S
Formal charge:	0
Formula weight:	380.506 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{S})-4-[4-(1-benzothiophen-3-yl)-6,7,8,9-tetrahydro-5~{H}-pyrimido[4,5-d]azepin-2-yl]-3-methyl-morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H24N4OS/c1-14-12-26-11-10-25(14)21-23-18-7-9-22-8-6-16(18)20(24-21)17-13-27-19-5-3-2-4-15(17)19/h2-5,13-14,22H,6-12H2,1H3/t14-/m0/s1
InChIKey	InChI	1.06	JTACVXYKEBRWKG-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1COCCN1c2nc3CCNCCc3c(n2)c4csc5ccccc45
SMILES	CACTVS	3.385	C[CH]1COCCN1c2nc3CCNCCc3c(n2)c4csc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1COCCN1c2nc3c(c(n2)c4csc5c4cccc5)CCNCC3
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2nc3c(c(n2)c4csc5c4cccc5)CCNCC3

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