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Summary Geometry Related PDB entries

CDW

Summary

Name:	(4R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-1,3-DIAZABICYCLO[2.2.0]HEX-5-EN-2-ONE
Formula:	C9 H13 N2 O7 P
Formal charge:	0
Formula weight:	292.182 Da
Component type:	DNA LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1,3-diazabicyclo[2.2.0]hex-5-en-2-one
OpenEye OEToolkits	1.6.1	[(2R,3S,5R)-3-hydroxy-5-[(4R)-6-oxo-1,5-diazabicyclo[2.2.0]hex-2-en-5-yl]oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N1C=CC1N2C3OC(C(O)C3)COP(=O)(O)O
SMILES_CANONICAL	CACTVS	3.352	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2[C@@H]3C=CN3C2=O
SMILES	CACTVS	3.352	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2[CH]3C=CN3C2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	C1[C@@H]([C@H](O[C@H]1N2[C@@H]3C=CN3C2=O)COP(=O)(O)O)O
SMILES	OpenEye OEToolkits	1.6.1	C1C(C(OC1N2C3C=CN3C2=O)COP(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C9H13N2O7P/c12-5-3-8(11-7-1-2-10(7)9(11)13)18-6(5)4-17-19(14,15)16/h1-2,5-8,12H,3-4H2,(H2,14,15,16)/t5-,6+,7+,8+/m0/s1
InChIKey	InChI	1.03	MFBBRWBWVQMJIV-LXGUWJNJSA-N

218500

数据于2024-04-17公开中

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