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Summary Geometry Related PDB entries

53S

Summary

Name:	5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Formula:	C23 H24 N4 O
Formal charge:	0
Formula weight:	372.463 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	C(#CC(c2cc(c1ccc(cc1)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
SMILES_CANONICAL	CACTVS	3.341	COc1cc(cc(c1)c2ccc(C)cc2)[C@@H](C)C#Cc3c(C)nc(N)nc3N
SMILES	CACTVS	3.341	COc1cc(cc(c1)c2ccc(C)cc2)[CH](C)C#Cc3c(C)nc(N)nc3N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C
InChI	InChI	1.03	InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1
InChIKey	InChI	1.03	QVXYJVHNRPNRJL-HNNXBMFYSA-N

246704

PDB entries from 2025-12-24

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