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Summary Geometry Related PDB entries

A1AB5

Summary

Name:	4-[(5S,8R)-8-methyl-6,7,8,9-tetrahydro-2H,5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline
Formula:	C17 H15 N3 O2
Formal charge:	0
Formula weight:	293.32 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(8-methyl-2H,9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
OpenEye OEToolkits	2.0.7	4-(8-methyl-9~{H}-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ccc(cc1)C1=NN=C(C)Cc2cc3OCOc3cc21
InChI	InChI	1.06	InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3
InChIKey	InChI	1.06	LFBZZHVSGAHQPP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1
SMILES	CACTVS	3.385	CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)N
SMILES	OpenEye OEToolkits	2.0.7	CC1=NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)N

224572

PDB entries from 2024-09-04

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