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Summary Geometry Related PDB entries

D06

Summary

Name:	(2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one
Formula:	C20 H29 N3 O
Formal charge:	0
Formula weight:	327.464 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one
OpenEye OEToolkits	2.0.7	(2~{S})-2-azanyl-1-(1,3-dihydroisoindol-2-yl)-2-(4-pyrrolidin-1-ylcyclohexyl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1Cc2ccccc2C1)C(N)C1CCC(CC1)N1CCCC1
InChI	InChI	1.03	InChI=1S/C20H29N3O/c21-19(15-7-9-18(10-8-15)22-11-3-4-12-22)20(24)23-13-16-5-1-2-6-17(16)14-23/h1-2,5-6,15,18-19H,3-4,7-14,21H2/t15-,18-,19-/m0/s1
InChIKey	InChI	1.03	SYXDQNGJEXFDND-SNRMKQJTSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]([C@@H]1CC[C@H](CC1)N2CCCC2)C(=O)N3Cc4ccccc4C3
SMILES	CACTVS	3.385	N[CH]([CH]1CC[CH](CC1)N2CCCC2)C(=O)N3Cc4ccccc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CN(C2)C(=O)[C@H](C3CCC(CC3)N4CCCC4)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CN(C2)C(=O)C(C3CCC(CC3)N4CCCC4)N

222415

数据于2024-07-10公开中

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