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Summary Geometry Related PDB entries

DAI

Summary

Name:	(3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO-4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE
Synonyms:	(11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE
Formula:	C24 H25 N O3
Formal charge:	0
Formula weight:	375.46 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(15S,19S)-1-(hydroxymethyl)-17-pentyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N(C(=O)C5C1C4c2c(cccc2)C5(c3ccccc34)CO)CCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCN1C(=O)[C@H]2C3c4ccccc4C(CO)([C@H]2C1=O)c5ccccc35
SMILES	CACTVS	3.341	CCCCCN1C(=O)[CH]2C3c4ccccc4C(CO)([CH]2C1=O)c5ccccc35
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCN1C(=O)[C@H]2C3c4ccccc4C([C@H]2C1=O)(c5c3cccc5)CO
SMILES	OpenEye OEToolkits	1.5.0	CCCCCN1C(=O)C2C3c4ccccc4C(C2C1=O)(c5c3cccc5)CO
InChI	InChI	1.03	InChI=1S/C24H25NO3/c1-2-3-8-13-25-22(27)20-19-15-9-4-6-11-17(15)24(14-26,21(20)23(25)28)18-12-7-5-10-16(18)19/h4-7,9-12,19-21,26H,2-3,8,13-14H2,1H3/t19-,20-,21+,24+/m0/s1
InChIKey	InChI	1.03	ZXWOIFZYPFUNNQ-VMIIQTFKSA-N

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