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Summary Geometry Related PDB entries

E94

Summary

Name:	4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile
Formula:	C28 H27 Cl N6 O S
Formal charge:	0
Formula weight:	531.072 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile
OpenEye OEToolkits	1.7.6	4-(3-chlorophenyl)-5-[2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl]-2-(2-piperidin-1-ylethylamino)thiophene-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc5cccc(c2c(sc(NCCN1CCCCC1)c2C#N)c3nc(ncc3)Nc4cccc(O)c4)c5
InChI	InChI	1.03	InChI=1S/C28H27ClN6OS/c29-20-7-4-6-19(16-20)25-23(18-30)27(31-12-15-35-13-2-1-3-14-35)37-26(25)24-10-11-32-28(34-24)33-21-8-5-9-22(36)17-21/h4-11,16-17,31,36H,1-3,12-15H2,(H,32,33,34)
InChIKey	InChI	1.03	PNULACZBCYZZLG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1
SMILES	CACTVS	3.370	Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cccc(c4)O)NCCN5CCCCC5)C#N
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cccc(c4)O)NCCN5CCCCC5)C#N

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