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Summary Geometry Related PDB entries

H7B

Summary

Name:	2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
Formula:	C27 H31 Cl N6 O2
Formal charge:	0
Formula weight:	507.027 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H31ClN6O2/c1-17-30-31-27-23(16-25(35)33-13-11-20(12-14-33)32(2)3)29-26(18-5-7-19(28)8-6-18)22-15-21(36-4)9-10-24(22)34(17)27/h5-10,15,20,23H,11-14,16H2,1-4H3/t23-/m0/s1
InChIKey	InChI	1.03	TWEGKGBKRSDRFW-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2n3c(C)nnc3[C@H](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1
SMILES	CACTVS	3.385	COc1ccc2n3c(C)nnc3[CH](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC
SMILES	OpenEye OEToolkits	2.0.6	Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC

218500

PDB entries from 2024-04-17

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