English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

RUM

Summary

Name:	2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile
Formula:	C17 H18 Br N5 O
Formal charge:	0
Formula weight:	388.262 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile
OpenEye OEToolkits	1.5.0	2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxo-pyrimidin-1-yl]methyl]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccccc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2
SMILES_CANONICAL	CACTVS	3.341	N[C@@H]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N
SMILES	CACTVS	3.341	N[CH]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCC[C@H](C3)N)Br)C#N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCCC(C3)N)Br)C#N
InChI	InChI	1.03	InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1
InChIKey	InChI	1.03	GGCILSXUAHLDMF-CQSZACIVSA-N

224931

數據於2024-09-11公開中

PDB statistics

PDBj update info

Contact PDBj

numon