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Summary Geometry Related PDB entries

A1AI4

Summary

Name:	2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile
Formula:	C26 H23 F3 N4 O2
Formal charge:	0
Formula weight:	480.482 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile
OpenEye OEToolkits	2.0.7	2-methyl-2-[6-[4-[(2~{S})-1,1,1-tris(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]carbonyl-5,11-dihydropyrido[2,3-b][1,5]benzodiazepin-8-yl]propanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C(C)(O)c1ccc(cc1)C(=O)N1Cc2cccnc2Nc2ccc(cc21)C(C)(C)C#N
InChI	InChI	1.06	InChI=1S/C26H23F3N4O2/c1-24(2,15-30)19-10-11-20-21(13-19)33(14-17-5-4-12-31-22(17)32-20)23(34)16-6-8-18(9-7-16)25(3,35)26(27,28)29/h4-13,35H,14H2,1-3H3,(H,31,32)/t25-/m0/s1
InChIKey	InChI	1.06	ARTKCJPBKAKQRY-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc4)[C@](C)(O)C(F)(F)F)c2c1
SMILES	CACTVS	3.385	CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc4)[C](C)(O)C(F)(F)F)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@](c1ccc(cc1)C(=O)N2Cc3cccnc3Nc4c2cc(cc4)C(C)(C)C#N)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C#N)c1ccc2c(c1)N(Cc3cccnc3N2)C(=O)c4ccc(cc4)C(C)(C(F)(F)F)O

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PDB entries from 2026-03-11

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