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Summary Geometry Related PDB entries

69R

Summary

Name:	4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
Formula:	C19 H17 N5 O2
Formal charge:	0
Formula weight:	347.371 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
OpenEye OEToolkits	2.0.4	4-[3-(4-hydroxyphenyl)-5-(1~{H}-imidazol-4-ylmethylamino)-1~{H}-pyrazol-4-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(c1ccc(cc1)O)c(c2ccc(cc2)O)c(nn3)NCc4cncn4
InChI	InChI	1.03	InChI=1S/C19H17N5O2/c25-15-5-1-12(2-6-15)17-18(13-3-7-16(26)8-4-13)23-24-19(17)21-10-14-9-20-11-22-14/h1-9,11,25-26H,10H2,(H,20,22)(H2,21,23,24)
InChIKey	InChI	1.03	QNVXUJBXEJSMQO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)c2n[nH]c(NCc3c[nH]cn3)c2c4ccc(O)cc4
SMILES	CACTVS	3.385	Oc1ccc(cc1)c2n[nH]c(NCc3c[nH]cn3)c2c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(ccc1c2c(n[nH]c2NCc3c[nH]cn3)c4ccc(cc4)O)O
SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1c2c(n[nH]c2NCc3c[nH]cn3)c4ccc(cc4)O)O

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