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Summary Geometry Related PDB entries

A1L6K

Summary

Name:	~{N}-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxidanylidene-pyrazole-4-carboxamide
Formula:	C36 H31 F N8 O4
Formal charge:	0
Formula weight:	658.681 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxidanylidene-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C36H31FN8O4/c1-42(2)18-22-6-5-7-23(16-22)30-31-34(38-21-39-35(31)49-32(30)24-17-40-43(3)19-24)48-28-14-10-26(11-15-28)41-33(46)29-20-44(4)45(36(29)47)27-12-8-25(37)9-13-27/h5-17,19-21H,18H2,1-4H3,(H,41,46)
InChIKey	InChI	1.06	WOAZQVRBSBTOAN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)Cc1cccc(c1)c2c(oc3ncnc(Oc4ccc(NC(=O)C5=CN(C)N(C5=O)c6ccc(F)cc6)cc4)c23)c7cnn(C)c7
SMILES	CACTVS	3.385	CN(C)Cc1cccc(c1)c2c(oc3ncnc(Oc4ccc(NC(=O)C5=CN(C)N(C5=O)c6ccc(F)cc6)cc4)c23)c7cnn(C)c7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2c(c3c(o2)ncnc3Oc4ccc(cc4)NC(=O)C5=CN(N(C5=O)c6ccc(cc6)F)C)c7cccc(c7)CN(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2c(c3c(o2)ncnc3Oc4ccc(cc4)NC(=O)C5=CN(N(C5=O)c6ccc(cc6)F)C)c7cccc(c7)CN(C)C

250059

PDB entries from 2026-03-04

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