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Summary Geometry Related PDB entries

1B5

Summary

Name:	2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C18 H17 Cl N6 O
Formal charge:	0
Formula weight:	368.82 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
OpenEye OEToolkits	1.7.6	2-(6-chloranyl-1-methyl-indazol-3-yl)-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C)C)c2cnc1ncc(nc12)c4nn(c3cc(Cl)ccc34)C
InChI	InChI	1.03	InChI=1S/C18H17ClN6O/c1-9(2)22-18(26)12-7-20-17-16(12)23-13(8-21-17)15-11-5-4-10(19)6-14(11)25(3)24-15/h4-9H,1-3H3,(H,20,21)(H,22,26)
InChIKey	InChI	1.03	QROQIIGDSDRLDZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(Cl)ccc34
SMILES	CACTVS	3.370	CC(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(Cl)ccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)NC(=O)c1c[nH]c2c1nc(cn2)c3c4ccc(cc4n(n3)C)Cl
SMILES	OpenEye OEToolkits	1.7.6	CC(C)NC(=O)c1c[nH]c2c1nc(cn2)c3c4ccc(cc4n(n3)C)Cl

222415

PDB entries from 2024-07-10

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