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Summary Geometry Related PDB entries

2E1

Summary

Name:	5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE
Formula:	C16 H20 Cl N5 O3
Formal charge:	0
Formula weight:	365.815 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-piperazin-1-yl-1H-pyrazole-3-carboxamide
OpenEye OEToolkits	1.5.0	5-(5-chloro-2,4-dihydroxy-phenyl)-N-ethyl-4-piperazin-1-yl-1H-pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc(c(O)cc1O)c2c(c(nn2)C(=O)NCC)N3CCNCC3
SMILES_CANONICAL	CACTVS	3.341	CCNC(=O)c1n[nH]c(c2cc(Cl)c(O)cc2O)c1N3CCNCC3
SMILES	CACTVS	3.341	CCNC(=O)c1n[nH]c(c2cc(Cl)c(O)cc2O)c1N3CCNCC3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCNC(=O)c1c(c([nH]n1)c2cc(c(cc2O)O)Cl)N3CCNCC3
SMILES	OpenEye OEToolkits	1.5.0	CCNC(=O)c1c(c([nH]n1)c2cc(c(cc2O)O)Cl)N3CCNCC3
InChI	InChI	1.03	InChI=1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)
InChIKey	InChI	1.03	SORAKBHHTGVZCS-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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