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Summary Geometry Related PDB entries

A1A12

Summary

Name:	methyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
Formula:	C23 H21 N5 O3
Formal charge:	0
Formula weight:	415.445 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
OpenEye OEToolkits	2.0.7	methyl 2-[(4~{S})-6-(1~{H}-indol-3-yl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)CC1N=C(c2cc(OC)ccc2n2c(C)nnc12)c1c[NH]c2ccccc21
InChI	InChI	1.06	InChI=1S/C23H21N5O3/c1-13-26-27-23-19(11-21(29)31-3)25-22(17-12-24-18-7-5-4-6-15(17)18)16-10-14(30-2)8-9-20(16)28(13)23/h4-10,12,19,24H,11H2,1-3H3/t19-/m0/s1
InChIKey	InChI	1.06	YGHWBBGWCJTVIN-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)C[C@@H]1N=C(c2c[nH]c3ccccc23)c4cc(OC)ccc4n5c(C)nnc15
SMILES	CACTVS	3.385	COC(=O)C[CH]1N=C(c2c[nH]c3ccccc23)c4cc(OC)ccc4n5c(C)nnc15
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)OC)c4c[nH]c5c4cccc5)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)OC)c4c[nH]c5c4cccc5)OC

248335

PDB entries from 2026-01-28

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