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Summary Geometry Related PDB entries

XZ9

Summary

Name:	1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one
Formula:	C25 H24 N8 O3
Formal charge:	0
Formula weight:	484.51 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one
OpenEye OEToolkits	2.0.7	1-[6-[[4-azanyl-3-(2-azanyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-3-oxidanyl-propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCC(=O)N1Cc2ccc(cc2CC1)Cn1nc(c2cc3nc(N)oc3cc2)c2c(N)ncnc21
InChI	InChI	1.06	InChI=1S/C25H24N8O3/c26-23-21-22(16-3-4-19-18(10-16)30-25(27)36-19)31-33(24(21)29-13-28-23)11-14-1-2-17-12-32(20(35)6-8-34)7-5-15(17)9-14/h1-4,9-10,13,34H,5-8,11-12H2,(H2,27,30)(H2,26,28,29)
InChIKey	InChI	1.06	XZVYCZDBNLILPS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1oc2ccc(cc2n1)c3nn(Cc4ccc5CN(CCc5c4)C(=O)CCO)c6ncnc(N)c36
SMILES	CACTVS	3.385	Nc1oc2ccc(cc2n1)c3nn(Cc4ccc5CN(CCc5c4)C(=O)CCO)c6ncnc(N)c36
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cn3c4c(c(n3)c5ccc6c(c5)nc(o6)N)c(ncn4)N)CCN(C2)C(=O)CCO
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cn3c4c(c(n3)c5ccc6c(c5)nc(o6)N)c(ncn4)N)CCN(C2)C(=O)CCO

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PDB entries from 2024-08-07

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