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Summary Geometry Related PDB entries

9HQ

Summary

Name:	(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]-~{N}-ethyl-propanamide
Formula:	C23 H24 Cl N5 O2
Formal charge:	0
Formula weight:	437.922 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(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]-~{N}-ethyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-12-17(31-4)10-11-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1
InChIKey	InChI	1.03	SWPWVZYAERLDQC-XCLFUZPHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14
SMILES	CACTVS	3.385	CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCNC(=O)[C@H](C)[C@H]1c2nnc(n2-c3cc(ccc3C(=N1)c4ccc(cc4)Cl)OC)C
SMILES	OpenEye OEToolkits	2.0.6	CCNC(=O)C(C)C1c2nnc(n2-c3cc(ccc3C(=N1)c4ccc(cc4)Cl)OC)C

218500

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