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Summary Geometry Related PDB entries

OY9

Summary

Name:	3-({3-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
Formula:	C22 H19 Cl N4 O
Formal charge:	0
Formula weight:	390.865 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-({3-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
OpenEye OEToolkits	2.0.7	3-[[3-[(4-chlorophenyl)methyl]-4-oxidanylidene-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChI	InChI	1.03	InChI=1S/C22H19ClN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
InChIKey	InChI	1.03	JNBDIOOOVLLTKQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1
SMILES	CACTVS	3.385	Clc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C=N3)Cc4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C=N3)Cc4ccc(cc4)Cl

223532

PDB entries from 2024-08-07

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