KBJ

5'-O-[(2-phenylethyl)carbamoyl]guanosine

Created:	2018-11-19
Last modified:	2019-09-18

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1 entries where KBJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	4
Bond Count	56
Aromatic Bond Count	11

2D diagram of KBJ

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Chemical Component Summary
Name	5'-O-[(2-phenylethyl)carbamoyl]guanosine
Systematic Name (OpenEye OEToolkits)	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(2-phenylethyl)carbamate
Formula	C₁₉ H₂₂ N₆ O₆
Molecular Weight	430.415
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(NCCc1ccccc1)(OCC4OC(n2c3c(nc2)C(NC(=N3)N)=O)C(C4O)O)=O
SMILES	CACTVS	3.385	NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](COC(=O)NCCc4ccccc4)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCNC(=O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O
Canonical SMILES	CACTVS	3.385	NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](COC(=O)NCCc4ccccc4)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCNC(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O
InChI	InChI	1.03	InChI=1S/C19H22N6O6/c20-18-23-15-12(16(28)24-18)22-9-25(15)17-14(27)13(26)11(31-17)8-30-19(29)21-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,26-27H,6-8H2,(H,21,29)(H3,20,23,24,28)/t11-,13-,14-,17-/m1/s1
InChIKey	InChI	1.03	QOLMNPPGFSBCCF-LSCFUAHRSA-N

Related Resource References

Resource Name	Reference
PubChem	139030471

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.