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Summary Geometry Related PDB entries

A1BPC

Summary

Name:	(4P)-3-ethyl-4-[(4P)-4-[(4M)-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]benzamide
Synonyms:	Tas-116 Pimitespib; Jeselhy
Formula:	C25 H26 N8 O
Formal charge:	0
Formula weight:	454.527 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4P)-3-ethyl-4-[(4P)-4-[(4M)-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]benzamide
OpenEye OEToolkits	3.1.0.0	3-ethyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-yl-pyrazolo[3,4-b]pyridin-1-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1cc(cn1)c1ncn(c1)c1ccnc2n(nc(C(C)C)c21)c1ccc(cc1CC)C(N)=O
InChI	InChI	1.06	InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)
InChIKey	InChI	1.06	NVVPMZUGELHVMH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cc(ccc1n2nc(C(C)C)c3c(ccnc23)n4cnc(c4)c5cnn(C)c5)C(N)=O
SMILES	CACTVS	3.385	CCc1cc(ccc1n2nc(C(C)C)c3c(ccnc23)n4cnc(c4)c5cnn(C)c5)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C)C(=O)N

249697

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