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Summary Geometry Related PDB entries

3BD

Summary

Name:	7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
Formula:	C20 H25 N9 O
Formal charge:	0
Formula weight:	407.472 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	1.5.0	7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[6,5-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)c1cc4c(nc1N)nc(nc4N3CCN(c2ncccn2)CC3)C(C)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)(C)c1nc2nc(N)c(cc2c(n1)N3CCN(CC3)c4ncccn4)C(N)=O
SMILES	CACTVS	3.341	CC(C)(C)c1nc2nc(N)c(cc2c(n1)N3CCN(CC3)c4ncccn4)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C)c1nc2c(cc(c(n2)N)C(=O)N)c(n1)N3CCN(CC3)c4ncccn4
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)c1nc2c(cc(c(n2)N)C(=O)N)c(n1)N3CCN(CC3)c4ncccn4
InChI	InChI	1.03	InChI=1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)
InChIKey	InChI	1.03	CKLCIJCZOIDJQU-UHFFFAOYSA-N

224572

건을2024-09-04부터공개중

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