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Summary Geometry Related PDB entries

SC3

Summary

Name:	7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE
Formula:	C18 H23 N6 O2
Formal charge:	1
Formula weight:	355.414 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium
OpenEye OEToolkits	1.5.0	1,3-dimethyl-7-(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N(c1nc(n(c1C(=O)N2C)Cc3ccccc3)N4CC[NH2+]CC4)C
SMILES_CANONICAL	CACTVS	3.341	CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O
SMILES	CACTVS	3.341	CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	1.5.0	CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C
InChI	InChI	1.03	InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1
InChIKey	InChI	1.03	QFSMMXJBEBXTJP-UHFFFAOYSA-O

222415

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