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Summary Geometry Related PDB entries

A8T

Summary

Name:	2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
Formula:	C27 H29 N5 O
Formal charge:	0
Formula weight:	439.552 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
OpenEye OEToolkits	1.7.6	2-[6-[4-[4-(phenylmethyl)phthalazin-1-yl]piperazin-1-yl]pyridin-3-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cc(ccc1N5CCN(c3nnc(c2c3cccc2)Cc4ccccc4)CC5)C(O)(C)C
InChI	InChI	1.03	InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
InChIKey	InChI	1.03	KSWYJUIFHPSZOL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccccc4)c5ccccc35
SMILES	CACTVS	3.385	CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccccc4)c5ccccc35
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(c1ccc(nc1)N2CCN(CC2)c3c4ccccc4c(nn3)Cc5ccccc5)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(c1ccc(nc1)N2CCN(CC2)c3c4ccccc4c(nn3)Cc5ccccc5)O

247947

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