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Summary Geometry Related PDB entries

VGH

Summary

Name:	3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
Synonyms:	CRIZOTINIB
Formula:	C21 H22 Cl2 F N5 O
Formal charge:	0
Formula weight:	450.337 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
OpenEye OEToolkits	1.6.1	3-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(F)c(Cl)c1C(Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4)C
SMILES_CANONICAL	CACTVS	3.352	C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
SMILES	CACTVS	3.352	C[CH](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
SMILES	OpenEye OEToolkits	1.6.1	CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
InChI	InChI	1.03	InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
InChIKey	InChI	1.03	KTEIFNKAUNYNJU-GFCCVEGCSA-N

227111

数据于2024-11-06公开中

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