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Summary Geometry Related PDB entries

008

Summary

Name:	(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE
Formula:	C20 H22 F N3 O2
Formal charge:	0
Formula weight:	355.406 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
OpenEye OEToolkits	1.5.0	(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccccc1CC(N)CC(=O)N3C(C(=O)N)Cc2c(cccc2)C3
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc3ccccc3F
SMILES	CACTVS	3.341	N[CH](CC(=O)N1Cc2ccccc2C[CH]1C(N)=O)Cc3ccccc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C[C@H](N(C2)C(=O)C[C@@H](Cc3ccccc3F)N)C(=O)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)CC(N(C2)C(=O)CC(Cc3ccccc3F)N)C(=O)N
InChI	InChI	1.03	InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1
InChIKey	InChI	1.03	OEVYDSSAPNIURZ-AEFFLSMTSA-N

218853

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