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Summary Geometry Related PDB entries

826

Summary

Name:	1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE
Formula:	C25 H22 N2 O3
Formal charge:	0
Formula weight:	398.454 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{[9-(4-hydroxybenzyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenol
OpenEye OEToolkits	1.5.0	(4-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N3CCc2c1c(cccc1)n(c2C3)Cc4ccc(O)cc4)c5ccc(O)cc5
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc(Cn2c3CN(CCc3c4ccccc24)C(=O)c5ccc(O)cc5)cc1
SMILES	CACTVS	3.341	Oc1ccc(Cn2c3CN(CCc3c4ccccc24)C(=O)c5ccc(O)cc5)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c3c(n2Cc4ccc(cc4)O)CN(CC3)C(=O)c5ccc(cc5)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c3c(n2Cc4ccc(cc4)O)CN(CC3)C(=O)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2
InChIKey	InChI	1.03	ADXYEWMDAGIULV-UHFFFAOYSA-N

223532

건을2024-08-07부터공개중

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