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Summary Geometry Related PDB entries

SMY

Summary

Name:	(2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine
Formula:	C22 H26 N6 O S
Formal charge:	0
Formula weight:	422.546 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-amino-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits	1.7.0	(2R)-2-azanyl-3-(1H-indol-3-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N3CCN(c1ncnc2c1C(SC2)C)CC3)C(N)Cc5c4ccccc4nc5
SMILES_CANONICAL	CACTVS	3.370	C[C@@H]1SCc2ncnc(N3CCN(CC3)C(=O)[C@H](N)Cc4c[nH]c5ccccc45)c12
SMILES	CACTVS	3.370	C[CH]1SCc2ncnc(N3CCN(CC3)C(=O)[CH](N)Cc4c[nH]c5ccccc45)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[C@H]1c2c(ncnc2N3CCN(CC3)C(=O)[C@@H](Cc4c[nH]c5c4cccc5)N)CS1
SMILES	OpenEye OEToolkits	1.7.0	CC1c2c(ncnc2N3CCN(CC3)C(=O)C(Cc4c[nH]c5c4cccc5)N)CS1
InChI	InChI	1.03	InChI=1S/C22H26N6OS/c1-14-20-19(12-30-14)25-13-26-21(20)27-6-8-28(9-7-27)22(29)17(23)10-15-11-24-18-5-3-2-4-16(15)18/h2-5,11,13-14,17,24H,6-10,12,23H2,1H3/t14-,17+/m0/s1
InChIKey	InChI	1.03	JGLUXTFIRPYAQV-WMLDXEAASA-N

223166

PDB entries from 2024-07-31

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