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Summary Geometry Related PDB entries

1B8

Summary

Name:	3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine
Formula:	C21 H20 Br Cl N4 O2 S
Formal charge:	0
Formula weight:	507.831 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1scc(c1CC(NC3=NC(C)(C)Cc2cc(Cl)ccc23)C(=O)O)c4cnnc4
InChI	InChI	1.03	InChI=1S/C21H20BrClN4O2S/c1-21(2)7-11-5-13(23)3-4-14(11)19(27-21)26-17(20(28)29)6-15-16(10-30-18(15)22)12-8-24-25-9-12/h3-5,8-10,17H,6-7H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/t17-/m0/s1
InChIKey	InChI	1.03	DZVYKFXCGGLAAX-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3c(Br)scc3c4c[nH]nc4)C(O)=O
SMILES	CACTVS	3.370	CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3c(Br)scc3c4c[nH]nc4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3c(csc3Br)c4c[nH]nc4)C(=O)O)Cl)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(Cc2cc(ccc2C(=N1)NC(Cc3c(csc3Br)c4c[nH]nc4)C(=O)O)Cl)C

222415

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