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Summary Geometry Related PDB entries

A1CZY

Summary

Name:	3-({5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}amino)thiophene-2-carboxamide
Synonyms:	OICR16422
Formula:	C21 H22 Cl F2 N7 O2 S
Formal charge:	0
Formula weight:	509.96 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	3-({5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}amino)thiophene-2-carboxamide
OpenEye OEToolkits	3.1.0.0	3-[[2-[[2-[bis(fluoranyl)methoxy]-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CCN(CC1)c1ccc(Nc2nc(Nc3ccsc3C(N)=O)c(Cl)cn2)c(OC(F)F)c1
InChI	InChI	1.06	InChI=1S/C21H22ClF2N7O2S/c1-30-5-7-31(8-6-30)12-2-3-14(16(10-12)33-20(23)24)28-21-26-11-13(22)19(29-21)27-15-4-9-34-17(15)18(25)32/h2-4,9-11,20H,5-8H2,1H3,(H2,25,32)(H2,26,27,28,29)
InChIKey	InChI	1.06	YBJODOWCNVOAGV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccsc4C(N)=O)n3)c(OC(F)F)c2
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccsc4C(N)=O)n3)c(OC(F)F)c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2ccc(c(c2)OC(F)F)Nc3ncc(c(n3)Nc4ccsc4C(=O)N)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2ccc(c(c2)OC(F)F)Nc3ncc(c(n3)Nc4ccsc4C(=O)N)Cl

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PDB entries from 2026-04-08

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