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Summary Geometry Related PDB entries

Q26

Summary

Name:	N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide
Formula:	C23 H23 N5 O3 S
Formal charge:	0
Formula weight:	449.525 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide
OpenEye OEToolkits	1.7.2	N-[3-[3-[2,4-bis(azanyl)quinazolin-7-yl]-4-ethoxy-phenyl]phenyl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Nc1cccc(c1)c4cc(c3ccc2c(nc(nc2N)N)c3)c(OCC)cc4)C
InChI	InChI	1.03	InChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27)
InChIKey	InChI	1.03	KBZJKRXRDPRBNM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCOc1ccc(cc1c2ccc3c(N)nc(N)nc3c2)c4cccc(N[S](C)(=O)=O)c4
SMILES	CACTVS	3.370	CCOc1ccc(cc1c2ccc3c(N)nc(N)nc3c2)c4cccc(N[S](C)(=O)=O)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCOc1ccc(cc1c2ccc3c(c2)nc(nc3N)N)c4cccc(c4)NS(=O)(=O)C
SMILES	OpenEye OEToolkits	1.7.2	CCOc1ccc(cc1c2ccc3c(c2)nc(nc3N)N)c4cccc(c4)NS(=O)(=O)C

222415

數據於2024-07-10公開中

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