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Summary Geometry Related PDB entries

QHC

Summary

Name:	N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
Formula:	C18 H18 Cl F N2 O
Formal charge:	0
Formula weight:	332.8 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
OpenEye OEToolkits	1.9.2	N-[(8R)-4-(4-chloranyl-3-fluoranyl-phenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(ccc1Cl)c2cncc3c2CCCC3NC(CC)=O)F
InChI	InChI	1.03	InChI=1S/C18H18ClFN2O/c1-2-18(23)22-17-5-3-4-12-13(9-21-10-14(12)17)11-6-7-15(19)16(20)8-11/h6-10,17H,2-5H2,1H3,(H,22,23)/t17-/m1/s1
InChIKey	InChI	1.03	BTXHAHICPWSTRI-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(Cl)c(F)c3
SMILES	CACTVS	3.385	CCC(=O)N[CH]1CCCc2c1cncc2c3ccc(Cl)c(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(c(c3)F)Cl
SMILES	OpenEye OEToolkits	1.9.2	CCC(=O)NC1CCCc2c1cncc2c3ccc(c(c3)F)Cl

222415

PDB entries from 2024-07-10

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