English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

VGY

Summary

Name:	2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
Formula:	C24 H22 Cl F N4 O
Formal charge:	0
Formula weight:	436.909 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
OpenEye OEToolkits	2.0.7	2-[5-[3-chloranyl-4-[[(1~{R})-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(C(C)(C)O)ncc(c1)c3cc4c(NC(C)c2c(cccc2)F)c(Cl)cnc4cc3
InChI	InChI	1.03	InChI=1S/C24H22ClFN4O/c1-14(17-6-4-5-7-20(17)26)30-22-18-10-15(8-9-21(18)27-13-19(22)25)16-11-28-23(29-12-16)24(2,3)31/h4-14,31H,1-3H3,(H,27,30)/t14-/m1/s1
InChIKey	InChI	1.03	TZXWJHVVESOPPE-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1c(Cl)cnc2ccc(cc12)c3cnc(nc3)C(C)(C)O)c4ccccc4F
SMILES	CACTVS	3.385	C[CH](Nc1c(Cl)cnc2ccc(cc12)c3cnc(nc3)C(C)(C)O)c4ccccc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccccc1F)Nc2c3cc(ccc3ncc2Cl)c4cnc(nc4)C(C)(C)O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1F)Nc2c3cc(ccc3ncc2Cl)c4cnc(nc4)C(C)(C)O

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon