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Summary Geometry Related PDB entries

V7Y

Summary

Name:	2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C30 H24 N8 O2
Formal charge:	0
Formula weight:	528.564 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	2.0.7	2-azanyl-~{N}-[(1~{S})-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxidanylidene-2-phenyl-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(cn1)C#Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3ncccn3nc4N)c5ccccc5
InChI	InChI	1.03	InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1
InChIKey	InChI	1.03	XUMALORDVCFWKV-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6
SMILES	CACTVS	3.385	C[CH](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N

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