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Summary Geometry Related PDB entries

31P

Summary

Name:	methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
Formula:	C23 H23 Cl N4 O3
Formal charge:	0
Formula weight:	438.907 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
OpenEye OEToolkits	1.7.6	methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)C(CC)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
InChI	InChI	1.03	InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-11-10-16(30-3)12-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1
InChIKey	InChI	1.03	WGMDCNPABCIZCD-UTKZUKDTSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14)C(=O)OC
SMILES	CACTVS	3.385	CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14)C(=O)OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC[C@H]([C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC
SMILES	OpenEye OEToolkits	1.7.6	CCC(C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC

222624

数据于2024-07-17公开中

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