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Summary Geometry Related PDB entries

XXF

Summary

Name:	(3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
Formula:	C22 H23 Cl N6 O
Formal charge:	0
Formula weight:	422.911 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
OpenEye OEToolkits	2.0.7	3-[6-chloranyl-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccc(c1)c1c2c([NH]c1Cl)ncnc2N1CC2(CCN(C)CC2)OCC1
InChI	InChI	1.06	InChI=1S/C22H23ClN6O/c1-28-7-5-22(6-8-28)13-29(9-10-30-22)21-18-17(16-4-2-3-15(11-16)12-24)19(23)27-20(18)25-14-26-21/h2-4,11,14H,5-10,13H2,1H3,(H,25,26,27)
InChIKey	InChI	1.06	ZNRKSAWCBMXCBN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC2(CC1)CN(CCO2)c3ncnc4[nH]c(Cl)c(c5cccc(c5)C#N)c34
SMILES	CACTVS	3.385	CN1CCC2(CC1)CN(CCO2)c3ncnc4[nH]c(Cl)c(c5cccc(c5)C#N)c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC2(CC1)CN(CCO2)c3c4c(c([nH]c4ncn3)Cl)c5cccc(c5)C#N
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC2(CC1)CN(CCO2)c3c4c(c([nH]c4ncn3)Cl)c5cccc(c5)C#N

223532

PDB entries from 2024-08-07

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