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Summary Geometry Related PDB entries

Obsolete: ATW

ATW was replaced with CCK on

Summary

Name:	(1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
Formula:	C20 H20 N6 O2
Formal charge:	0
Formula weight:	376.412 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
OpenEye OEToolkits	1.7.2	2-[1-[6-[6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C
InChI	InChI	1.03	InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
InChIKey	InChI	1.03	BBYRUZKRFAIQSR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1
SMILES	CACTVS	3.370	CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)CC(=O)O
SMILES	OpenEye OEToolkits	1.7.2	CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)CC(=O)O

222415

數據於2024-07-10公開中

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