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Summary Geometry Related PDB entries

6OS

Summary

Name:	Neplanocin-A
Synonyms:	(1S,2R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
Formula:	C11 H13 N5 O3
Formal charge:	0
Formula weight:	263.253 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
OpenEye OEToolkits	2.0.4	(1~{S},2~{R},5~{R})-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1nc2c(c(n1)N)ncn2C3C(C(O)C(=C3)CO)O
InChI	InChI	1.03	InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
InChIKey	InChI	1.03	XUGWUUDOWNZAGW-VDAHYXPESA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3C=C(CO)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3C=C(CO)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1nc(c2c(n1)n(cn2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N
SMILES	OpenEye OEToolkits	2.0.4	c1nc(c2c(n1)n(cn2)C3C=C(C(C3O)O)CO)N

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