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Summary Geometry Related PDB entries

PWU

Summary

Name:	ISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO[3,2-C]PYRIDINE-1-CARBOXYLATE
Formula:	C26 H27 N7 O2
Formal charge:	0
Formula weight:	469.538 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	propan-2-yl 6-[[4-(2,3-dimethylimidazol-4-yl)phenyl]amino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H27N7O2/c1-16(2)35-26(34)33-22(20-13-29-31(4)15-20)10-19-12-28-25(11-23(19)33)30-21-8-6-18(7-9-21)24-14-27-17(3)32(24)5/h6-16H,1-5H3,(H,28,30)
InChIKey	InChI	1.03	QKSPDHVBPRPUFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5
SMILES	CACTVS	3.385	CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ncc(n1C)c2ccc(cc2)Nc3cc4c(cc(n4C(=O)OC(C)C)c5cnn(c5)C)cn3
SMILES	OpenEye OEToolkits	1.7.6	Cc1ncc(n1C)c2ccc(cc2)Nc3cc4c(cc(n4C(=O)OC(C)C)c5cnn(c5)C)cn3

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數據於2024-07-10公開中

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