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Summary Geometry Related PDB entries

7X8

Summary

Name:	3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE
Formula:	C18 H14 Cl N5 O3
Formal charge:	0
Formula weight:	383.788 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
OpenEye OEToolkits	1.5.0	3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)c1cc(ccc1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34
SMILES_CANONICAL	CACTVS	3.341	NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
SMILES	CACTVS	3.341	NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl)C(=O)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl)C(=O)N
InChI	InChI	1.03	InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)
InChIKey	InChI	1.03	ZVQZIVCQLFGXFZ-UHFFFAOYSA-N

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