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Summary Geometry Related PDB entries

RW4

Summary

Name:	3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C27 H26 N10 S
Formal charge:	0
Formula weight:	522.627 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.6.1	3-(2-amino-1,3-benzothiazol-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[4,5-e]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c2ccc(cc2sc1N)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5
SMILES_CANONICAL	CACTVS	3.352	CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47
SMILES	CACTVS	3.352	CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CN1CCN(CC1)c2c(cc3ccccc3n2)Cn4c5c(c(n4)c6ccc7c(c6)sc(n7)N)c(ncn5)N
SMILES	OpenEye OEToolkits	1.6.1	CN1CCN(CC1)c2c(cc3ccccc3n2)Cn4c5c(c(n4)c6ccc7c(c6)sc(n7)N)c(ncn5)N
InChI	InChI	1.03	InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)
InChIKey	InChI	1.03	UNSGOTITAWKECZ-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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