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Summary Geometry Related PDB entries

0WG

Summary

Name:	7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
Formula:	C16 H16 Br N5 O2
Formal charge:	0
Formula weight:	390.235 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits	1.7.6	6-(aminomethyl)-7-azanyl-5-(2-bromophenyl)-1,3-dimethyl-pyrido[2,3-d]pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccccc1c3c(c(nc2c3C(=O)N(C(=O)N2C)C)N)CN
InChI	InChI	1.03	InChI=1S/C16H16BrN5O2/c1-21-14-12(15(23)22(2)16(21)24)11(9(7-18)13(19)20-14)8-5-3-4-6-10(8)17/h3-6H,7,18H2,1-2H3,(H2,19,20)
InChIKey	InChI	1.03	JGBNONXELAWFNR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1C(=O)N(C)c2nc(N)c(CN)c(c3ccccc3Br)c2C1=O
SMILES	CACTVS	3.370	CN1C(=O)N(C)c2nc(N)c(CN)c(c3ccccc3Br)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1c2c(c(c(c(n2)N)CN)c3ccccc3Br)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	1.7.6	CN1c2c(c(c(c(n2)N)CN)c3ccccc3Br)C(=O)N(C1=O)C

218500

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