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Summary Geometry Related PDB entries

3VE

Summary

Name:	N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Formula:	C22 H18 Cl N7
Formal charge:	0
Formula weight:	415.878 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
OpenEye OEToolkits	1.9.2	N-[(1S)-1-[8-chloranyl-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl]-9H-purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2cccc1cc(c(nc12)c3cccnc3C)C(Nc5ncnc4c5ncn4)C
InChI	InChI	1.03	InChI=1S/C22H18ClN7/c1-12-15(6-4-8-24-12)19-16(9-14-5-3-7-17(23)18(14)30-19)13(2)29-22-20-21(26-10-25-20)27-11-28-22/h3-11,13H,1-2H3,(H2,25,26,27,28,29)/t13-/m0/s1
InChIKey	InChI	1.03	DHDVJIWYMLZLBX-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C
SMILES	CACTVS	3.385	C[CH](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)[C@H](C)Nc4c5c([nH]cn5)ncn4
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)C(C)Nc4c5c([nH]cn5)ncn4

223532

PDB entries from 2024-08-07

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