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Summary Geometry Related PDB entries

4BH

Summary

Name:	4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
Formula:	C13 H15 Cl N4 O2
Formal charge:	0
Formula weight:	294.737 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-chloro-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol
OpenEye OEToolkits	1.5.0	4-chloro-6-(4-piperazin-1-yl-2H-pyrazol-3-yl)benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc(c(O)cc1O)c2c(cnn2)N3CCNCC3
SMILES_CANONICAL	CACTVS	3.341	Oc1cc(O)c(cc1Cl)c2[nH]ncc2N3CCNCC3
SMILES	CACTVS	3.341	Oc1cc(O)c(cc1Cl)c2[nH]ncc2N3CCNCC3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1Cl)O)O)c2c(cn[nH]2)N3CCNCC3
SMILES	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1Cl)O)O)c2c(cn[nH]2)N3CCNCC3
InChI	InChI	1.03	InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)
InChIKey	InChI	1.03	RFPHEBUOQYYPDO-UHFFFAOYSA-N

218853

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