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Summary Geometry Related PDB entries

F6I

Summary

Name:	(4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C18 H15 F3 N6 O3 S
Formal charge:	0
Formula weight:	452.41 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-~{N}-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1nnn[NH]1)C1CN(Cc2ccccc12)S(=O)(=O)c1cc(ccc1)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C18H15F3N6O3S/c19-18(20,21)12-5-3-6-13(8-12)31(29,30)27-9-11-4-1-2-7-14(11)15(10-27)16(28)22-17-23-25-26-24-17/h1-8,15H,9-10H2,(H2,22,23,24,25,26,28)/t15-/m1/s1
InChIKey	InChI	1.03	HRYBICGLAWEIFK-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cccc(c1)[S](=O)(=O)N2C[C@@H](C(=O)Nc3[nH]nnn3)c4ccccc4C2
SMILES	CACTVS	3.385	FC(F)(F)c1cccc(c1)[S](=O)(=O)N2C[CH](C(=O)Nc3[nH]nnn3)c4ccccc4C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CN(C[C@H]2C(=O)Nc3[nH]nnn3)S(=O)(=O)c4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CN(CC2C(=O)Nc3[nH]nnn3)S(=O)(=O)c4cccc(c4)C(F)(F)F

222415

PDB entries from 2024-07-10

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