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Summary Geometry Related PDB entries

A1D52

Summary

Name:	(13~{a}~{S})-6,7-dimethoxy-9,11,12,13,13~{a},14-hexahydrophenanthro[9,10-f]indolizin-3-ol
Formula:	C22 H23 N O3
Formal charge:	0
Formula weight:	349.423 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(13~{a}~{S})-6,7-dimethoxy-9,11,12,13,13~{a},14-hexahydrophenanthro[9,10-f]indolizin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H23NO3/c1-25-21-10-18-17-9-14(24)5-6-15(17)16-8-13-4-3-7-23(13)12-20(16)19(18)11-22(21)26-2/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3/t13-/m0/s1
InChIKey	InChI	1.06	DSYIHAGYTDJTNX-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2c3CN4CCC[C@H]4Cc3c5ccc(O)cc5c2cc1OC
SMILES	CACTVS	3.385	COc1cc2c3CN4CCC[CH]4Cc3c5ccc(O)cc5c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c3cc(ccc3c4c(c2cc1OC)CN5CCC[C@H]5C4)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c3cc(ccc3c4c(c2cc1OC)CN5CCCC5C4)O

254917

PDB entries from 2026-06-10

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