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Summary Geometry Related PDB entries

4RD

Summary

Name:	N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Formula:	C18 H18 Cl2 F N5 O
Formal charge:	0
Formula weight:	410.273 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2cc1nc(nc1nc2F)NCCCNC3CCOc4c3cc(Cl)cc4Cl
InChI	InChI	1.03	InChI=1S/C18H18Cl2FN5O/c19-10-8-11-13(4-7-27-16(11)12(20)9-10)22-5-1-6-23-18-24-14-2-3-15(21)25-17(14)26-18/h2-3,8-9,13,22H,1,4-7H2,(H2,23,24,25,26)/t13-/m1/s1
InChIKey	InChI	1.03	YWDBMYZFLWAEHC-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2[nH]c(NCCCN[C@@H]3CCOc4c(Cl)cc(Cl)cc34)nc2n1
SMILES	CACTVS	3.385	Fc1ccc2[nH]c(NCCCN[CH]3CCOc4c(Cl)cc(Cl)cc34)nc2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(nc2c1[nH]c(n2)NCCCN[C@@H]3CCOc4c3cc(cc4Cl)Cl)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(nc2c1[nH]c(n2)NCCCNC3CCOc4c3cc(cc4Cl)Cl)F

222415

PDB entries from 2024-07-10

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