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Summary Geometry Related PDB entries

CO4

Summary

Name:	2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE
Formula:	C19 H24 N6 O3
Formal charge:	0
Formula weight:	384.432 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits	1.5.0	5-methyl-6-[[methyl-(3,4,5-trimethoxyphenyl)amino]methyl]pyrido[3,2-e]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1cc(c(c2c1nc(nc2N)N)C)CN(c3cc(OC)c(OC)c(OC)c3)C
SMILES_CANONICAL	CACTVS	3.341	COc1cc(cc(OC)c1OC)N(C)Cc2cnc3nc(N)nc(N)c3c2C
SMILES	CACTVS	3.341	COc1cc(cc(OC)c1OC)N(C)Cc2cnc3nc(N)nc(N)c3c2C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(cnc2c1c(nc(n2)N)N)C[N@@](C)c3cc(c(c(c3)OC)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(cnc2c1c(nc(n2)N)N)CN(C)c3cc(c(c(c3)OC)OC)OC
InChI	InChI	1.03	InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
InChIKey	InChI	1.03	PEGMMEYCSOZKIT-UHFFFAOYSA-N

227111

건을2024-11-06부터공개중

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