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Summary Geometry Related PDB entries

1CH

Summary

Name:	N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine
Formula:	C20 H22 N2 O2
Formal charge:	0
Formula weight:	322.401 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine
OpenEye OEToolkits	1.7.6	(2S)-2-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]-3-phenyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC1=NC(Cc2ccccc12)(C)C)Cc3ccccc3
InChI	InChI	1.03	InChI=1S/C20H22N2O2/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19(23)24)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKey	InChI	1.03	SKZOZLFDNIMQMW-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(C)Cc2ccccc2C(=N1)N[C@@H](Cc3ccccc3)C(O)=O
SMILES	CACTVS	3.370	CC1(C)Cc2ccccc2C(=N1)N[CH](Cc3ccccc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(Cc2ccccc2C(=N1)N[C@@H](Cc3ccccc3)C(=O)O)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(Cc2ccccc2C(=N1)NC(Cc3ccccc3)C(=O)O)C

222624

PDB entries from 2024-07-17

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