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Summary Geometry Related PDB entries

A1BTN

Summary

Name:	(3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)pyrimidine-2,4(1H,3H)-dione
Formula:	C25 H15 Cl N6 O2
Formal charge:	0
Formula weight:	466.879 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits	3.1.0.0	5-(benzotriazol-1-yl)-6-(3-chlorophenyl)-3-isoquinolin-4-yl-1~{H}-pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cccc(c1)C=1NC(=O)N(c2cncc3ccccc32)C(=O)C=1n1nnc2ccccc21
InChI	InChI	1.06	InChI=1S/C25H15ClN6O2/c26-17-8-5-7-15(12-17)22-23(32-20-11-4-3-10-19(20)29-30-32)24(33)31(25(34)28-22)21-14-27-13-16-6-1-2-9-18(16)21/h1-14H,(H,28,34)
InChIKey	InChI	1.06	ATYIYODGVCBLNF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2)c5cncc6ccccc56
SMILES	CACTVS	3.385	Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2)c5cncc6ccccc56
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2N3C(=O)C(=C(NC3=O)c4cccc(c4)Cl)n5c6ccccc6nn5
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2N3C(=O)C(=C(NC3=O)c4cccc(c4)Cl)n5c6ccccc6nn5

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