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Summary

Name:	methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
Formula:	C20 H18 N4 O3
Formal charge:	0
Formula weight:	362.382 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
OpenEye OEToolkits	1.7.6	methyl 2-[9-(3-methylimidazol-4-yl)-6-oxidanylidene-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)Cc3cc4NC(=O)c2c(cc(c1cncn1C)cc2)Nc4cc3
InChI	InChI	1.03	InChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26)
InChIKey	InChI	1.03	VHPMIVHLGSAOKI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)c4cncn4C
SMILES	CACTVS	3.370	COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)c4cncn4C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cn1cncc1c2ccc3c(c2)Nc4ccc(cc4NC3=O)CC(=O)OC
SMILES	OpenEye OEToolkits	1.7.6	Cn1cncc1c2ccc3c(c2)Nc4ccc(cc4NC3=O)CC(=O)OC

223532

PDB entries from 2024-08-07

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