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Summary Geometry Related PDB entries

9ER

Summary

Name:	N1,N1-dimethyl-N2-[(pyridin-3-yl)methyl]-N2-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine
Formula:	C28 H40 N4 S
Formal charge:	0
Formula weight:	464.709 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~1~,N~1~-dimethyl-N~2~-[(pyridin-3-yl)methyl]-N~2~-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine
OpenEye OEToolkits	2.0.6	~{N},~{N}-dimethyl-~{N}'-(pyridin-3-ylmethyl)-~{N}'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)c1cc(C(C)C)cc(c1c2nc(sc2)N(Cc3cnccc3)CCN(C)C)C(C)C
InChI	InChI	1.03	InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3
InChIKey	InChI	1.03	VVBFISAUNSXQGZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1cc(C(C)C)c(c2csc(n2)N(CCN(C)C)Cc3cccnc3)c(c1)C(C)C
SMILES	CACTVS	3.385	CC(C)c1cc(C(C)C)c(c2csc(n2)N(CCN(C)C)Cc3cccnc3)c(c1)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)c1cc(c(c(c1)C(C)C)c2csc(n2)N(CCN(C)C)Cc3cccnc3)C(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1cc(c(c(c1)C(C)C)c2csc(n2)N(CCN(C)C)Cc3cccnc3)C(C)C

222415

건을2024-07-10부터공개중

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