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Summary Geometry Related PDB entries

KJ2

Summary

Name:	4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL
Formula:	C18 H18 Cl N3 O3
Formal charge:	0
Formula weight:	359.807 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{4-[4-(3-aminopropoxy)phenyl]-1H-pyrazol-5-yl}-6-chlorobenzene-1,3-diol
OpenEye OEToolkits	1.5.0	4-[4-[4-(3-aminopropoxy)phenyl]-2H-pyrazol-3-yl]-6-chloro-benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc3c(O)cc(O)c(c1c(cnn1)c2ccc(OCCCN)cc2)c3
SMILES_CANONICAL	CACTVS	3.341	NCCCOc1ccc(cc1)c2cn[nH]c2c3cc(Cl)c(O)cc3O
SMILES	CACTVS	3.341	NCCCOc1ccc(cc1)c2cn[nH]c2c3cc(Cl)c(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2cn[nH]c2c3cc(c(cc3O)O)Cl)OCCCN
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2cn[nH]c2c3cc(c(cc3O)O)Cl)OCCCN
InChI	InChI	1.03	InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)
InChIKey	InChI	1.03	XDDGJOIYZAMLBW-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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