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Summary Geometry Related PDB entries

AEE

Summary

Name:	6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
Formula:	C27 H32 N6
Formal charge:	0
Formula weight:	440.583 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	1.5.0	6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[3,2-e]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c(NC(c1ccccc1)C)c3cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5
SMILES_CANONICAL	CACTVS	3.341	CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)c5ccccc5)c4c3
SMILES	CACTVS	3.341	CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[CH](C)c5ccccc5)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4N[C@H](C)c5ccccc5
SMILES	OpenEye OEToolkits	1.5.0	CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4NC(C)c5ccccc5
InChI	InChI	1.03	InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
InChIKey	InChI	1.03	OONFNUWBHFSNBT-HXUWFJFHSA-N

223532

數據於2024-08-07公開中

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