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Summary Geometry Related PDB entries

VHS

Summary

Name:	3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE
Synonyms:	S-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	12.01	3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
OpenEye OEToolkits	1.7.6	3-[(1S)-1-[2,6-bis(chloranyl)-3-fluoranyl-phenyl]ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(F)c(Cl)c1C(Oc4cc(c2cn(nc2)C3CCNCC3)cnc4N)C
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-/m0/s1
InChIKey	InChI	1.03	KTEIFNKAUNYNJU-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
SMILES	CACTVS	3.385	C[CH](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
SMILES	OpenEye OEToolkits	1.7.6	CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

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건을2024-07-17부터공개중

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