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Summary Geometry Related PDB entries

I47

Summary

Name:	2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol
Formula:	C20 H20 Cl N5 O2
Formal charge:	0
Formula weight:	397.858 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol
OpenEye OEToolkits	1.5.0	1-[4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl]-2-hydroxy-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N4CCC(c2nnc(c1ccc(Cl)cc1)c2c3ncncc3)CC4)CO
SMILES_CANONICAL	CACTVS	3.341	OCC(=O)N1CCC(CC1)c2n[nH]c(c3ccc(Cl)cc3)c2c4ccncn4
SMILES	CACTVS	3.341	OCC(=O)N1CCC(CC1)c2n[nH]c(c3ccc(Cl)cc3)c2c4ccncn4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2c(c(n[nH]2)C3CCN(CC3)C(=O)CO)c4ccncn4)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2c(c(n[nH]2)C3CCN(CC3)C(=O)CO)c4ccncn4)Cl
InChI	InChI	1.03	InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
InChIKey	InChI	1.03	CATQHDWESBRRQA-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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