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Summary Geometry Related PDB entries

9HZ

Summary

Name:	methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
Formula:	C24 H23 Cl N4 O3
Formal charge:	0
Formula weight:	450.917 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H23ClN4O3/c1-5-6-18(24(30)32-4)22-23-28-27-14(2)29(23)20-12-11-17(31-3)13-19(20)21(26-22)15-7-9-16(25)10-8-15/h5,7-13,18,22H,1,6H2,2-4H3/t18-,22+/m1/s1
InChIKey	InChI	1.03	LNODZYMQLCXVKL-GCJKJVERSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@H](CC=C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
SMILES	CACTVS	3.385	COC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](CC=C)C(=O)OC)c4ccc(cc4)Cl)OC
SMILES	OpenEye OEToolkits	2.0.6	Cc1nnc2n1-c3ccc(cc3C(=NC2C(CC=C)C(=O)OC)c4ccc(cc4)Cl)OC

218500

PDB entries from 2024-04-17

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