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Summary Geometry Related PDB entries

RDN

Summary

Name:	(8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
Formula:	C18 H18 N4 O2
Formal charge:	0
Formula weight:	322.361 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
OpenEye OEToolkits	2.0.7	(8~{R})-6-(9~{H}-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CN(CC21CCC2)c1ncnc2[NH]c3ccccc3c12
InChI	InChI	1.06	InChI=1S/C18H18N4O2/c23-17(24)12-8-22(9-18(12)6-3-7-18)16-14-11-4-1-2-5-13(11)21-15(14)19-10-20-16/h1-2,4-5,10,12H,3,6-9H2,(H,23,24)(H,19,20,21)/t12-/m1/s1
InChIKey	InChI	1.06	GCIZFGPLNCVZMB-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H]1CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34
SMILES	CACTVS	3.385	OC(=O)[CH]1CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3c([nH]2)ncnc3N4C[C@@H](C5(C4)CCC5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3c([nH]2)ncnc3N4CC(C5(C4)CCC5)C(=O)O

223532

PDB entries from 2024-08-07

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