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Summary Geometry Related PDB entries

6NP

Summary

Name:	6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE
Formula:	C30 H27 N5
Formal charge:	0
Formula weight:	457.569 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-[(3S)-3-benzylpiperazin-1-yl]-3-naphthalen-2-yl-4-pyridin-4-ylpyridazine
OpenEye OEToolkits	1.5.0	3-naphthalen-2-yl-6-[(1R,3S)-3-(phenylmethyl)piperazin-1-yl]-4-pyridin-4-yl-pyridazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2nc(cc(c1ccncc1)c2c4cc3ccccc3cc4)N5CC(NCC5)Cc6ccccc6
SMILES_CANONICAL	CACTVS	3.341	C1CN(C[C@H](Cc2ccccc2)N1)c3cc(c4ccncc4)c(nn3)c5ccc6ccccc6c5
SMILES	CACTVS	3.341	C1CN(C[CH](Cc2ccccc2)N1)c3cc(c4ccncc4)c(nn3)c5ccc6ccccc6c5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@H]2C[N@@](CCN2)c3cc(c(nn3)c4ccc5ccccc5c4)c6ccncc6
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC2CN(CCN2)c3cc(c(nn3)c4ccc5ccccc5c4)c6ccncc6
InChI	InChI	1.03	InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1
InChIKey	InChI	1.03	WFSFNKVFXLIZIY-MHZLTWQESA-N

223532

PDB entries from 2024-08-07

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