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Summary Geometry Related PDB entries

AZ5

Summary

Name:	5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE
Formula:	C14 H14 Cl F N8
Formal charge:	0
Formula weight:	348.766 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-chloro-N~2~-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N~4~-(3-methyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
OpenEye OEToolkits	1.6.1	5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N'-(5-methyl-2H-pyrazol-3-yl)pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cnc(nc1)C(Nc3nc(Nc2cc(nn2)C)c(Cl)cn3)C
SMILES_CANONICAL	CACTVS	3.352	C[C@H](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3
SMILES	CACTVS	3.352	C[CH](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	Cc1cc([nH]n1)Nc2c(cnc(n2)N[C@@H](C)c3ncc(cn3)F)Cl
SMILES	OpenEye OEToolkits	1.6.1	Cc1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ncc(cn3)F)Cl
InChI	InChI	1.03	InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1
InChIKey	InChI	1.03	PDOQBOJDRPLBQU-QMMMGPOBSA-N

219515

PDB entries from 2024-05-08

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