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Summary Geometry Related PDB entries

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Summary

Name:	4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol
Formula:	C23 H26 N6 O
Formal charge:	0
Formula weight:	402.492 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol
OpenEye OEToolkits	1.7.0	4-[(6R)-7-azanyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2=CC(c1ccc(O)cc1)C(N)n3ncc(c23)c5cccc(N4CCN(C)CC4)c5
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CC1)c2cccc(c2)c3cnn4[C@@H](N)[C@@H](C=Nc34)c5ccc(O)cc5
SMILES	CACTVS	3.370	CN1CCN(CC1)c2cccc(c2)c3cnn4[CH](N)[CH](C=Nc34)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)c2cccc(c2)c3cnn4c3N=C[C@H](C4N)c5ccc(cc5)O
SMILES	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)c2cccc(c2)c3cnn4c3N=CC(C4N)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C23H26N6O/c1-27-9-11-28(12-10-27)18-4-2-3-17(13-18)21-15-26-29-22(24)20(14-25-23(21)29)16-5-7-19(30)8-6-16/h2-8,13-15,20,22,30H,9-12,24H2,1H3/t20-,22+/m0/s1
InChIKey	InChI	1.03	KIMZUJNGIVVWNZ-RBBKRZOGSA-N

221716

數據於2024-06-26公開中

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