English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

1B7

Summary

Name:	N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
Formula:	C21 H25 Cl N2 O2 S
Formal charge:	0
Formula weight:	404.953 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
OpenEye OEToolkits	1.7.6	(2S)-2-[(6-chloranyl-3,3-dimethyl-4H-isoquinolin-1-yl)amino]-3-(4-propylthiophen-3-yl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC1=NC(C)(C)Cc2cc(Cl)ccc12)Cc3c(csc3)CCC
InChI	InChI	1.03	InChI=1S/C21H25ClN2O2S/c1-4-5-13-11-27-12-15(13)9-18(20(25)26)23-19-17-7-6-16(22)8-14(17)10-21(2,3)24-19/h6-8,11-12,18H,4-5,9-10H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1
InChIKey	InChI	1.03	SFUUSYIYAKSHRW-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCc1cscc1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O
SMILES	CACTVS	3.370	CCCc1cscc1C[CH](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCc1cscc1C[C@@H](C(=O)O)NC2=NC(Cc3c2ccc(c3)Cl)(C)C
SMILES	OpenEye OEToolkits	1.7.6	CCCc1cscc1CC(C(=O)O)NC2=NC(Cc3c2ccc(c3)Cl)(C)C

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon