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Summary Geometry Related PDB entries

SY1

Summary

Name:	2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE
Formula:	C21 H21 N5 O
Formal charge:	0
Formula weight:	359.424 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3(4H)-yl}methyl)benzonitrile
OpenEye OEToolkits	1.5.0	2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-quinazolin-3-yl]methyl]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccccc1CN2C(=O)c4c(N=C2N3CCCC(N)C3)cccc4
SMILES_CANONICAL	CACTVS	3.341	N[C@@H]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N
SMILES	CACTVS	3.341	N[CH]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCC[C@H](C4)N)C#N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCCC(C4)N)C#N
InChI	InChI	1.03	InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1
InChIKey	InChI	1.03	OYNURZXTLNNKAP-QGZVFWFLSA-N

222415

数据于2024-07-10公开中

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