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Summary Geometry Related PDB entries

FFV

Summary

Name:	N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
Formula:	C19 H18 Cl F N4
Formal charge:	0
Formula weight:	356.824 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
OpenEye OEToolkits	2.0.6	~{N}2-(3-chloranyl-4-fluoranyl-phenyl)-~{N}4-[(1~{R})-1-cyclopropylethyl]quinazoline-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c3c(nc1Nc2ccc(c(c2)Cl)F)cccc3)NC(C)C4CC4
InChI	InChI	1.03	InChI=1S/C19H18ClFN4/c1-11(12-6-7-12)22-18-14-4-2-3-5-17(14)24-19(25-18)23-13-8-9-16(21)15(20)10-13/h2-5,8-12H,6-7H2,1H3,(H2,22,23,24,25)/t11-/m1/s1
InChIKey	InChI	1.03	LSMKBOZJAWCJNL-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3ccccc13)C4CC4
SMILES	CACTVS	3.385	C[CH](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3ccccc13)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H](C1CC1)Nc2c3ccccc3nc(n2)Nc4ccc(c(c4)Cl)F
SMILES	OpenEye OEToolkits	2.0.6	CC(C1CC1)Nc2c3ccccc3nc(n2)Nc4ccc(c(c4)Cl)F

218500

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