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Summary Geometry Related PDB entries

G2G

Summary

Name:	5-TERT-BUTYL-2-(4-METHYLPHENYL)-3-{[({4-[6-(MORPHOLIN-4-YLMETHYL)PYRIDIN-3-YL]-1-NAPHTHYL}AMINO)CARBONYL]AMINO}-1H-PYRAZOL-2-IUM
Formula:	C35 H39 N6 O2
Formal charge:	1
Formula weight:	575.723 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-tert-butyl-2-(4-methylphenyl)-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]-1H-pyrazol-2-ium
OpenEye OEToolkits	1.5.0	1-[5-tert-butyl-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-yl]-3-[4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc2[n+](c1ccc(cc1)C)nc(c2)C(C)(C)C)Nc4c3c(cccc3)c(cc4)c5ccc(nc5)CN6CCOCC6
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc(cc1)[n+]2[nH]c(cc2NC(=O)Nc3ccc(c4ccc(CN5CCOCC5)nc4)c6ccccc36)C(C)(C)C
SMILES	CACTVS	3.341	Cc1ccc(cc1)[n+]2[nH]c(cc2NC(=O)Nc3ccc(c4ccc(CN5CCOCC5)nc4)c6ccccc36)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)[n+]2c(cc([nH]2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)c5ccc(nc5)CN6CCOCC6
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)[n+]2c(cc([nH]2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)c5ccc(nc5)CN6CCOCC6
InChI	InChI	1.03	InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,39,42)/p+1
InChIKey	InChI	1.03	AJSMPUSEUKXNDW-UHFFFAOYSA-O

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PDB entries from 2024-07-10

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