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Summary Geometry Related PDB entries

53T

Summary

Name:	5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Formula:	C24 H26 N4 O
Formal charge:	0
Formula weight:	386.489 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
OpenEye OEToolkits	1.5.0	5-[(3R)-3-[3-(3,5-dimethylphenyl)-5-methoxy-phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	C(#CC(c2cc(c1cc(cc(c1)C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
SMILES_CANONICAL	CACTVS	3.341	COc1cc(cc(c1)c2cc(C)cc(C)c2)[C@@H](C)C#Cc3c(C)nc(N)nc3N
SMILES	CACTVS	3.341	COc1cc(cc(c1)c2cc(C)cc(C)c2)[CH](C)C#Cc3c(C)nc(N)nc3N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C
InChI	InChI	1.03	InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1
InChIKey	InChI	1.03	ATFDKOLABYIYCC-INIZCTEOSA-N

225399

PDB entries from 2024-09-25

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