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Summary Geometry Related PDB entries

9J2

Summary

Name:	methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
Formula:	C22 H21 Cl N4 O3
Formal charge:	0
Formula weight:	424.88 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-11-16(29-3)9-10-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1
InChIKey	InChI	1.03	AEUSGDQJZNZQBP-BLVKFPJESA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14
SMILES	CACTVS	3.385	COC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1nnc2n1-c3cc(ccc3C(=N[C@H]2[C@@H](C)C(=O)OC)c4ccc(cc4)Cl)OC
SMILES	OpenEye OEToolkits	2.0.6	Cc1nnc2n1-c3cc(ccc3C(=NC2C(C)C(=O)OC)c4ccc(cc4)Cl)OC

218500

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