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Summary Geometry Related PDB entries

A1A7Q

Summary

Name:	N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{(3M)-3-[2-chloro-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea
Formula:	C31 H33 Cl N8 O2
Formal charge:	0
Formula weight:	585.099 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{(3M)-3-[2-chloro-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea
OpenEye OEToolkits	2.0.7	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[3-(2-chloranyl-4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c2c[NH]c3nc(Cl)nc(N4CCOCC4)c23)n(n1)c1ccc(C)cc1
InChI	InChI	1.06	InChI=1S/C31H33ClN8O2/c1-19-8-10-22(11-9-19)40-25(17-24(38-40)31(2,3)4)35-30(41)34-21-7-5-6-20(16-21)23-18-33-27-26(23)28(37-29(32)36-27)39-12-14-42-15-13-39/h5-11,16-18H,12-15H2,1-4H3,(H,33,36,37)(H2,34,35,41)
InChIKey	InChI	1.06	VXQHOMXMEGBOPZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(c3)c4c[nH]c5nc(Cl)nc(N6CCOCC6)c45)C(C)(C)C
SMILES	CACTVS	3.385	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(c3)c4c[nH]c5nc(Cl)nc(N6CCOCC6)c45)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)c4c[nH]c5c4c(nc(n5)Cl)N6CCOCC6
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)c4c[nH]c5c4c(nc(n5)Cl)N6CCOCC6

250059

PDB entries from 2026-03-04

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