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Summary Geometry Related PDB entries

XIH

Summary

Name:	2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE
Formula:	C20 H23 N7 O2
Formal charge:	0
Formula weight:	393.442 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}methyl)benzonitrile
OpenEye OEToolkits	1.5.0	2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-purin-7-yl]methyl]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccccc1Cn2c4c(nc2N3CCCC(N)C3)N(C(=O)N(C4=O)C)C
SMILES_CANONICAL	CACTVS	3.341	CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4C#N)c2C1=O
SMILES	CACTVS	3.341	CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc4ccccc4C#N)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1c2c(n(c(n2)N3CCC[C@H](C3)N)Cc4ccccc4C#N)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	1.5.0	CN1c2c(n(c(n2)N3CCCC(C3)N)Cc4ccccc4C#N)C(=O)N(C1=O)C
InChI	InChI	1.03	InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1
InChIKey	InChI	1.03	XJNKUWDMCBZMTG-OAHLLOKOSA-N

223532

건을2024-08-07부터공개중

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