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Summary Geometry Related PDB entries

57R

Summary

Name:	(4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
Formula:	C19 H26 N4 O4
Formal charge:	0
Formula weight:	374.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
OpenEye OEToolkits	1.9.2	[(4S,7R)-1-[(4-methoxyphenyl)methyl]-7-methyl-7-oxidanyl-5,6-dihydro-4H-benzotriazol-4-yl] N-propan-2-ylcarbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC3(CCC(OC(=O)NC(C)C)c1c3n(nn1)Cc2ccc(cc2)OC)C
InChI	InChI	1.03	InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m0/s1
InChIKey	InChI	1.03	CDAJJINZTVFCPA-HNAYVOBHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Cn2nnc3[C@H](CC[C@@](C)(O)c23)OC(=O)NC(C)C)cc1
SMILES	CACTVS	3.385	COc1ccc(Cn2nnc3[CH](CC[C](C)(O)c23)OC(=O)NC(C)C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)NC(=O)O[C@H]1CC[C@@](c2c1nnn2Cc3ccc(cc3)OC)(C)O
SMILES	OpenEye OEToolkits	1.9.2	CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)(C)O

222415

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