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Summary Geometry Related PDB entries

D94

Summary

Name:	3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
Formula:	C30 H31 N7
Formal charge:	0
Formula weight:	489.614 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
OpenEye OEToolkits	1.5.0	3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[5,1-c]pyrazin-8-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1cc(ccc1ccc2c3ccccc3)c5nc(n4ccnc(N)c45)C7CC(N6CCN(CC6)C)C7
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)[C@H]2C[C@H](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7n3ccnc7N
SMILES	CACTVS	3.341	CN1CCN(CC1)[CH]2C[CH](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7n3ccnc7N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)C2CC(C2)c3nc(c4n3ccnc4N)c5ccc6ccc(nc6c5)c7ccccc7
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)C2CC(C2)c3nc(c4n3ccnc4N)c5ccc6ccc(nc6c5)c7ccccc7
InChI	InChI	1.03	InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+
InChIKey	InChI	1.03	PDJARQSWGDDFHH-PSWAGMNNSA-N

221716

PDB entries from 2024-06-26

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