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Summary Geometry Related PDB entries

4RC

Summary

Name:	N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Formula:	C18 H19 Cl2 F N6
Formal charge:	0
Formula weight:	409.288 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
OpenEye OEToolkits	1.9.2	N'-[(4R)-6,8-bis(chloranyl)-1,2,3,4-tetrahydroquinolin-4-yl]-N-(5-fluoranyl-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(nc2c(c1)nc(n2)NCCCNC4CCNc3c(cc(Cl)cc34)Cl)F
InChI	InChI	1.03	InChI=1S/C18H19Cl2FN6/c19-10-8-11-13(4-7-23-16(11)12(20)9-10)22-5-1-6-24-18-25-14-2-3-15(21)26-17(14)27-18/h2-3,8-9,13,22-23H,1,4-7H2,(H2,24,25,26,27)/t13-/m1/s1
InChIKey	InChI	1.03	FPNBGOOGFIKSDR-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2nc(NCCCN[C@@H]3CCNc4c(Cl)cc(Cl)cc34)[nH]c2n1
SMILES	CACTVS	3.385	Fc1ccc2nc(NCCCN[CH]3CCNc4c(Cl)cc(Cl)cc34)[nH]c2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(nc2c1nc([nH]2)NCCCN[C@@H]3CCNc4c3cc(cc4Cl)Cl)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(nc2c1nc([nH]2)NCCCNC3CCNc4c3cc(cc4Cl)Cl)F

223532

PDB entries from 2024-08-07

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