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Summary Geometry Related PDB entries

1BF

Summary

Name:	N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
Formula:	C21 H21 Cl N4 O2 S
Formal charge:	0
Formula weight:	428.935 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-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
OpenEye OEToolkits	1.7.6	(2S)-2-[(6-chloranyl-3,3-dimethyl-4H-isoquinolin-1-yl)amino]-3-[4-(1H-pyrazol-4-yl)thiophen-3-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC2=NC(C)(C)Cc1cc(Cl)ccc12)Cc4cscc4c3cnnc3
InChI	InChI	1.03	InChI=1S/C21H21ClN4O2S/c1-21(2)7-12-5-15(22)3-4-16(12)19(26-21)25-18(20(27)28)6-13-10-29-11-17(13)14-8-23-24-9-14/h3-5,8-11,18H,6-7H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t18-/m0/s1
InChIKey	InChI	1.03	ASNJXTHXWLJRAC-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3cscc3c4c[nH]nc4)C(O)=O
SMILES	CACTVS	3.370	CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3cscc3c4c[nH]nc4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3cscc3c4c[nH]nc4)C(=O)O)Cl)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(Cc2cc(ccc2C(=N1)NC(Cc3cscc3c4c[nH]nc4)C(=O)O)Cl)C

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